| 1 |
2004-07-23 15:31 tim |
| 2 |
|
| 3 |
* samples/lipid/5x5.bass: modify 5x5.bass |
| 4 |
|
| 5 |
2004-07-23 15:25 tim |
| 6 |
|
| 7 |
* samples/water/tip3p_ice/: 200.in, tp3.bass: [no log message] |
| 8 |
|
| 9 |
2004-07-23 15:18 tim |
| 10 |
|
| 11 |
* samples/: water/ssde/ssde.bass, argon/500.bass, |
| 12 |
argon/argonNVT.bass: [no log message] |
| 13 |
|
| 14 |
2004-07-23 15:12 tim |
| 15 |
|
| 16 |
* samples/water/: dimer/two.in, spce/spce.in, ssd/ssd.in, |
| 17 |
ssde/ssde.in, tip3p_ice/tp3.in, tip4p/tp4.in: add init files |
| 18 |
|
| 19 |
2004-07-23 15:10 tim |
| 20 |
|
| 21 |
* samples/minimizer/: ssdEM.in, tip4p_two.in: add init file |
| 22 |
|
| 23 |
2004-07-23 15:09 tim |
| 24 |
|
| 25 |
* samples/argon/: NVT.bass, argonNVT.bass, argonNVT.in: rename |
| 26 |
NVT.bass to argonNVT.bass |
| 27 |
|
| 28 |
2004-07-23 15:07 tim |
| 29 |
|
| 30 |
* samples/lipid/5x5.in: add 5x5.in |
| 31 |
|
| 32 |
2004-07-23 15:06 tim |
| 33 |
|
| 34 |
* samples/alkane/: butane.in, init_butane.eor: add butane.in |
| 35 |
|
| 36 |
2004-07-23 14:57 gezelter |
| 37 |
|
| 38 |
* libBASS/Globals.cpp, samples/minimizer/ssdEM.bass, |
| 39 |
samples/minimizer/tip4p_two.bass: changed minimizer keywords |
| 40 |
|
| 41 |
2004-07-23 14:34 gezelter |
| 42 |
|
| 43 |
* configure, ac-tools/configure.in: fixed typo |
| 44 |
|
| 45 |
2004-07-23 14:32 gezelter |
| 46 |
|
| 47 |
* samples/minimizer/Makefile.in: fixed sample makefile |
| 48 |
|
| 49 |
2004-07-23 14:31 gezelter |
| 50 |
|
| 51 |
* configure, ac-tools/configure.in, samples/minimizer/Makefile.in, |
| 52 |
samples/minimizer/WATER.frc, samples/minimizer/ssdEM.bass, |
| 53 |
samples/minimizer/tip4p_two.bass, samples/minimizer/water.mdl: |
| 54 |
minimizer sample changes |
| 55 |
|
| 56 |
2004-07-23 14:15 gezelter |
| 57 |
|
| 58 |
* configure, ac-tools/configure.in: removed beadLipid |
| 59 |
|
| 60 |
2004-07-23 14:08 tim |
| 61 |
|
| 62 |
* samples/Makefile.in: remove beadLipid |
| 63 |
|
| 64 |
2004-07-23 14:03 chuckv |
| 65 |
|
| 66 |
* samples/metals/: Au_nanoparticle.eor, |
| 67 |
Au_nanoparticle_coreshell_12-20.bass, |
| 68 |
Au_nanoparticle_coreshell_12-20.in: Added core-shell nanoparticle |
| 69 |
files. |
| 70 |
|
| 71 |
2004-07-23 13:51 tim |
| 72 |
|
| 73 |
* samples/water/tip4p/TP4init.in: remove TP4init.in |
| 74 |
|
| 75 |
2004-07-23 13:50 tim |
| 76 |
|
| 77 |
* samples/water/tip4p/: Makefile.in, tp4.bass: change init file |
| 78 |
name for tip4p and tip3p_ice |
| 79 |
|
| 80 |
2004-07-23 13:48 tim |
| 81 |
|
| 82 |
* samples/water/ssde/: Makefile.in, SSDEinit.in: [no log message] |
| 83 |
|
| 84 |
2004-07-23 13:48 tim |
| 85 |
|
| 86 |
* samples/water/ssd/: Makefile.in, init_ssd.eor, ssd.bass: change |
| 87 |
init file name for ssd |
| 88 |
|
| 89 |
2004-07-23 13:46 tim |
| 90 |
|
| 91 |
* samples/water/spce/: Makefile.in, SPCEinit.in, spce.bass: remove |
| 92 |
SPCEInit.in |
| 93 |
|
| 94 |
2004-07-23 13:45 tim |
| 95 |
|
| 96 |
* samples/water/dimer/: Makefile.in, two.bass, two.init: change |
| 97 |
names for init file |
| 98 |
|
| 99 |
2004-07-23 13:40 tim |
| 100 |
|
| 101 |
* samples/lipid/: 5x5.bass, 5x5.eor, Makefile.in, init_5x5.eor: |
| 102 |
change init file name in lipid directory |
| 103 |
|
| 104 |
2004-07-23 13:36 tim |
| 105 |
|
| 106 |
* samples/argon/init_argon.eor: remove init_argon.eor |
| 107 |
|
| 108 |
2004-07-23 13:34 tim |
| 109 |
|
| 110 |
* samples/: alkane/Makefile.in, alkane/butane.bass, |
| 111 |
alkane/butane.eor, argon/500.eor, argon/ar864.eor: [no log message] |
| 112 |
|
| 113 |
2004-07-23 13:33 tim |
| 114 |
|
| 115 |
* samples/argon/Makefile.in: remove eor file |
| 116 |
|
| 117 |
2004-07-23 13:31 tim |
| 118 |
|
| 119 |
* samples/argon/: Makefile.in, argon.bass, argon.eor, argonEM.bass: |
| 120 |
change names for argon |
| 121 |
|
| 122 |
2004-07-23 11:47 tim |
| 123 |
|
| 124 |
* samples/water/ssde/SSDEinit.in: [no log message] |
| 125 |
|
| 126 |
2004-07-23 11:45 tim |
| 127 |
|
| 128 |
* samples/water/ssde/SSDEinit.in: add init file for ssde |
| 129 |
|
| 130 |
2004-07-23 11:43 chuckv |
| 131 |
|
| 132 |
* libmdtools/calc_eam.F90: Fixed bug in calc_eam with mixtures and |
| 133 |
cutoffs associated with mixture. |
| 134 |
|
| 135 |
2004-07-23 10:35 tim |
| 136 |
|
| 137 |
* libmdtools/: AtomVisitor.cpp, AtomVisitor.hpp: support SSD_E |
| 138 |
SSD_RF SSD1 |
| 139 |
|
| 140 |
2004-07-23 09:53 tim |
| 141 |
|
| 142 |
* libmdtools/AtomVisitor.cpp: SSDVisitor support SSD_RF, SSD_E, |
| 143 |
SSD1 now |
| 144 |
|
| 145 |
2004-07-23 09:19 tim |
| 146 |
|
| 147 |
* libmdtools/ZConsReader.cpp: remove ^M from ZConsReader.cpp |
| 148 |
|
| 149 |
2004-07-23 09:18 tim |
| 150 |
|
| 151 |
* samples/lipid/5x5.bass: remove unsupport keyword |
| 152 |
|
| 153 |
2004-07-22 16:01 chuckv |
| 154 |
|
| 155 |
* samples/metals/: init_Au_bulk.in, init_Au_nanoparticle.in: |
| 156 |
Changed init files to be more OOPSE like... |
| 157 |
|
| 158 |
2004-07-22 10:11 gezelter |
| 159 |
|
| 160 |
* configure, ac-tools/configure.in: added sample directory |
| 161 |
|
| 162 |
2004-07-22 10:06 chrisfen |
| 163 |
|
| 164 |
* src/Makefile.in: fixed icc7 incompatibility in linking |
| 165 |
|
| 166 |
2004-07-21 17:03 chrisfen |
| 167 |
|
| 168 |
* samples/water/: Makefile.in, tip3p_ice/200.in, |
| 169 |
tip3p_ice/Makefile.in, tip3p_ice/tp3.bass, tip3p_ice/water.mdl: |
| 170 |
Added tip3p_ice to Makefile |
| 171 |
|
| 172 |
2004-07-21 16:46 chuckv |
| 173 |
|
| 174 |
* samples/metals/: Au.bass, Au.eor, Au_bulk_FBD.bass, |
| 175 |
Au_bulk_voter.bass, Au_nanoparticle.bass, Au_nanoparticle.eor, |
| 176 |
init_Au_bulk.in, init_Au_nanoparticle.in, init_au.in: Added sample |
| 177 |
files for bulk metals and a bass file for both voter and FBD |
| 178 |
formulations of EAM. |
| 179 |
|
| 180 |
2004-07-21 14:53 gezelter |
| 181 |
|
| 182 |
* samples/water/dimer/two.bass: Checked a bug where eor file wasn't |
| 183 |
being written at the end of the run |
| 184 |
|
| 185 |
2004-07-21 14:53 gezelter |
| 186 |
|
| 187 |
* libmdtools/Integrator.cpp: Fixed a bug where eor file wasn't |
| 188 |
being written at the end of the run |
| 189 |
|
| 190 |
2004-07-21 09:11 gezelter |
| 191 |
|
| 192 |
* README: [no log message] |
| 193 |
|
| 194 |
2004-07-21 09:08 gezelter |
| 195 |
|
| 196 |
* samples/argon/machines: cleaning up for export |
| 197 |
|
| 198 |
2004-07-21 09:04 gezelter |
| 199 |
|
| 200 |
* NEWS, README: cleaning up for export |
| 201 |
|
| 202 |
2004-07-21 08:45 gezelter |
| 203 |
|
| 204 |
* configure, ac-tools/configure.in: removing staticProps from cvs |
| 205 |
tree |
| 206 |
|
| 207 |
2004-07-20 12:07 gezelter |
| 208 |
|
| 209 |
* configure, ac-tools/aclocal.m4, utils/Makefile.in, |
| 210 |
utils/quickLate.c, utils/sysbuilder/Makefile.in: [no log message] |
| 211 |
|
| 212 |
2004-07-20 10:17 gezelter |
| 213 |
|
| 214 |
* configure, ac-tools/aclocal.m4, ac-tools/configure.in, |
| 215 |
third-party/gnugetopt.h, utils/getopt.c, utils/getopt1.c, |
| 216 |
utils/gnugetopt.h: fixing getopt_long |
| 217 |
|
| 218 |
2004-07-19 16:58 gezelter |
| 219 |
|
| 220 |
* configure, ac-tools/configure.in, libmdtools/ReadWrite.hpp, |
| 221 |
libmdtools/ZConsWriter.hpp, src/Makefile.in, |
| 222 |
third-party/gnugetopt.h, utils/Dump2XYZCmd.c, utils/Make.dep, |
| 223 |
utils/Makefile.in, utils/sysbuilder/Makefile.in, |
| 224 |
utils/sysbuilder/latticeBuilder.cpp: [no log message] |
| 225 |
|
| 226 |
2004-07-19 16:52 tim |
| 227 |
|
| 228 |
* utils/quickLate.c: minor fix of format string in quicklate.c |
| 229 |
|
| 230 |
2004-07-19 16:30 tim |
| 231 |
|
| 232 |
* utils/zsub: remove zsub from cvs tree |
| 233 |
|
| 234 |
2004-07-19 16:25 tim |
| 235 |
|
| 236 |
* libmdtools/ZConstraint.cpp, utils/Dump2XYZ.cpp: remove some |
| 237 |
comment lines |
| 238 |
|
| 239 |
2004-07-19 16:00 tim |
| 240 |
|
| 241 |
* libmdtools/OOPSEMinimizer.hpp: remove an extra semicolon from |
| 242 |
OOPSEMinimizer.hpp |
| 243 |
|
| 244 |
2004-07-19 13:55 gezelter |
| 245 |
|
| 246 |
* libBASS/y.tab.h: Shouldn't have been in CVS |
| 247 |
|
| 248 |
2004-07-19 13:54 gezelter |
| 249 |
|
| 250 |
* libBASS/y.tab.h, libmdtools/ForceFields.cpp: Fix for |
| 251 |
thermodynamic integration of rigid bodies |
| 252 |
|
| 253 |
2004-07-19 12:00 gezelter |
| 254 |
|
| 255 |
* libBASS/: BASSlex.c, BASSyacc.c, BASSyacc.h: These can be |
| 256 |
generated via lex and yacc at compile time |
| 257 |
|
| 258 |
2004-07-19 11:47 gezelter |
| 259 |
|
| 260 |
* libBASS/BASSlex.c, libBASS/BASSyacc.c, libBASS/BASSyacc.h, |
| 261 |
libBASS/make_nodes.c, libBASS/y.tab.h, libmdtools/Makefile.in, |
| 262 |
libmdtools/MatVec3.c, src/Makefile.in: [no log message] |
| 263 |
|
| 264 |
2004-07-19 11:32 gezelter |
| 265 |
|
| 266 |
* configure, ac-tools/aclocal.m4, ac-tools/configure.in, |
| 267 |
third-party/gnugetopt.h, utils/Makefile.in, |
| 268 |
utils/sysbuilder/Makefile.in: changes for gnu getopt and fixed |
| 269 |
SPRNG configure script |
| 270 |
|
| 271 |
2004-07-16 16:49 gezelter |
| 272 |
|
| 273 |
* libBASS/: BASSlex.c, BASSyacc.c, BASSyacc.h: fixing for machines |
| 274 |
that don't have lex and yacc |
| 275 |
|
| 276 |
2004-07-16 15:55 gezelter |
| 277 |
|
| 278 |
* Makefile: Makefiles don't belong in cvs repository |
| 279 |
|
| 280 |
2004-07-16 15:54 gezelter |
| 281 |
|
| 282 |
* Makefile, forceFields/Makefile, libBASS/Makefile, |
| 283 |
libmdtools/Makefile, samples/Makefile, src/Makefile, |
| 284 |
third-party/Makefile, utils/Makefile, utils/sysbuilder/Makefile: |
| 285 |
Makefiles don't belong in repository |
| 286 |
|
| 287 |
2004-07-16 15:49 gezelter |
| 288 |
|
| 289 |
* samples/: alkane/Makefile, argon/Makefile, lipid/Makefile, |
| 290 |
metals/Makefile: Makefiles don't belong in repository |
| 291 |
|
| 292 |
2004-07-16 15:20 chrisfen |
| 293 |
|
| 294 |
* Makefile, configure, ac-tools/configure.in, forceFields/Makefile, |
| 295 |
libBASS/Makefile, libmdtools/Makefile, samples/alkane/Makefile, |
| 296 |
samples/argon/Makefile, samples/lipid/Makefile, |
| 297 |
samples/metals/Makefile, src/Makefile, utils/Makefile, |
| 298 |
utils/sysbuilder/Makefile: Updated configure for new samples |
| 299 |
|
| 300 |
2004-07-16 14:57 chrisfen |
| 301 |
|
| 302 |
* samples/water/tip4p/Makefile.in: tip4p makefile.in added |
| 303 |
|
| 304 |
2004-07-16 14:57 chrisfen |
| 305 |
|
| 306 |
* samples/water/ssde/: 256init.in, Makefile.in, ssde.bass: ssde |
| 307 |
makefile.in added |
| 308 |
|
| 309 |
2004-07-16 14:57 chrisfen |
| 310 |
|
| 311 |
* samples/water/ssd/: Makefile.in, init_ssd.eor, ssd.bass, |
| 312 |
water.mdl: ssd files sorted added |
| 313 |
|
| 314 |
2004-07-16 14:57 chrisfen |
| 315 |
|
| 316 |
* samples/water/spce/Makefile.in: spce makefile.in added |
| 317 |
|
| 318 |
2004-07-16 14:56 chrisfen |
| 319 |
|
| 320 |
* samples/water/dimer/: Makefile.in, two.bass, two.init, water.mdl: |
| 321 |
dimer files added |
| 322 |
|
| 323 |
2004-07-16 14:56 chrisfen |
| 324 |
|
| 325 |
* samples/water/: 200.in, Makefile, Makefile.in, init_ssd.eor, |
| 326 |
spce.bass, spce.eor, ssd.bass, ssd.eor, tim.bass, tim.eor, |
| 327 |
tim.init, tim.xyz, tip3p.bass, tip3p.eor, tip3p.init, two.bass, |
| 328 |
two.eor, two.init, two.xyz, water.mdl: Cleaned up this file |
| 329 |
considerably |
| 330 |
|
| 331 |
2004-07-16 13:57 gezelter |
| 332 |
|
| 333 |
* AUTHORS, ChangeLog, LICENSE, Makefile, Makefile.in, NEWS, README, |
| 334 |
configure, ac-tools/Make.conf.in, ac-tools/aclocal.m4, |
| 335 |
ac-tools/config.guess, ac-tools/config.sub, ac-tools/configure.in, |
| 336 |
ac-tools/fortran90.m4, ac-tools/install-sh, ac-tools/shtool, |
| 337 |
forceFields/Ag.VC.funcfl, forceFields/Ag.u3.funcfl, |
| 338 |
forceFields/Ag.u6.funcfl, forceFields/Al.VC.funcfl, |
| 339 |
forceFields/Au.VC.funcfl, forceFields/Au.u3.funcfl, |
| 340 |
forceFields/Au.u6.funcfl, forceFields/Cu.VC.funcfl, |
| 341 |
forceFields/Cu.u3.funcfl, forceFields/Cu.u6.funcfl, |
| 342 |
forceFields/DUFF.frc, forceFields/DipoleTest.frc, |
| 343 |
forceFields/EAM.VC.frc, forceFields/EAM.frc, |
| 344 |
forceFields/EAM.u3.frc, forceFields/EAM.u6.frc, |
| 345 |
forceFields/LJFF.frc, forceFields/Makefile, |
| 346 |
forceFields/Makefile.in, forceFields/Ni.VC.funcfl, |
| 347 |
forceFields/Ni.u3.funcfl, forceFields/Ni.u6.funcfl, |
| 348 |
forceFields/Pd.VC.funcfl, forceFields/Pd.u3.funcfl, |
| 349 |
forceFields/Pd.u6.funcfl, forceFields/Pt.VC.funcfl, |
| 350 |
forceFields/Pt.u3.funcfl, forceFields/Pt.u6.funcfl, |
| 351 |
forceFields/WATER.frc, libBASS/AtomStamp.cpp, |
| 352 |
libBASS/AtomStamp.hpp, libBASS/BASS_interface.cpp, |
| 353 |
libBASS/BASS_interface.h, libBASS/BASS_parse.c, |
| 354 |
libBASS/BASS_parse.h, libBASS/BASSlex.l, libBASS/BASSyacc.y, |
| 355 |
libBASS/BendStamp.cpp, libBASS/BendStamp.hpp, |
| 356 |
libBASS/BondStamp.cpp, libBASS/BondStamp.hpp, |
| 357 |
libBASS/Component.cpp, libBASS/Component.hpp, |
| 358 |
libBASS/CutoffGroupStamp.cpp, libBASS/CutoffGroupStamp.hpp, |
| 359 |
libBASS/Globals.cpp, libBASS/Globals.hpp, libBASS/LinkedAssign.cpp, |
| 360 |
libBASS/LinkedAssign.hpp, libBASS/LinkedCommand.cpp, |
| 361 |
libBASS/LinkedCommand.hpp, libBASS/Make.dep, |
| 362 |
libBASS/MakeStamps.cpp, libBASS/MakeStamps.hpp, libBASS/Makefile, |
| 363 |
libBASS/Makefile.in, libBASS/MoleculeStamp.cpp, |
| 364 |
libBASS/MoleculeStamp.hpp, libBASS/RigidBodyStamp.cpp, |
| 365 |
libBASS/RigidBodyStamp.hpp, libBASS/TorsionStamp.cpp, |
| 366 |
libBASS/TorsionStamp.hpp, libBASS/ZconStamp.cpp, |
| 367 |
libBASS/ZconStamp.hpp, libBASS/config.h.in, libBASS/fError.c, |
| 368 |
libBASS/interface.c, libBASS/make_nodes.c, libBASS/make_nodes.h, |
| 369 |
libBASS/mpiBASS.c, libBASS/mpiBASS.h, libBASS/node_list.h, |
| 370 |
libBASS/parse_interface.h, libBASS/parse_me.h, |
| 371 |
libBASS/parse_tree.c, libBASS/parse_tree.h, libBASS/simError.c, |
| 372 |
libBASS/simError.h, libBASS/y.tab.h, libBASS/MPIobj/dummy, |
| 373 |
libBASS/obj/dummy, libmdtools/AbstractClasses.hpp, |
| 374 |
libmdtools/AllIntegrator.hpp, libmdtools/Atom.cpp, |
| 375 |
libmdtools/Atom.hpp, libmdtools/AtomVisitor.cpp, |
| 376 |
libmdtools/AtomVisitor.hpp, libmdtools/BaseVisitor.hpp, |
| 377 |
libmdtools/Bend.cpp, libmdtools/BendExtensions.cpp, |
| 378 |
libmdtools/Bond.cpp, libmdtools/BondExtensions.cpp, |
| 379 |
libmdtools/CGFamilyMinimizer.cpp, libmdtools/CompositeVisitor.cpp, |
| 380 |
libmdtools/CompositeVisitor.hpp, libmdtools/CutoffGroup.hpp, |
| 381 |
libmdtools/DUFF.cpp, libmdtools/DirectionalAtom.cpp, |
| 382 |
libmdtools/DirectionalAtom.hpp, libmdtools/DumpReader.cpp, |
| 383 |
libmdtools/DumpWriter.cpp, libmdtools/EAM_FF.cpp, |
| 384 |
libmdtools/Euler3.cpp, libmdtools/Euler3.hpp, |
| 385 |
libmdtools/Exclude.cpp, libmdtools/Exclude.hpp, |
| 386 |
libmdtools/ForceFields.cpp, libmdtools/ForceFields.hpp, |
| 387 |
libmdtools/GenericData.cpp, libmdtools/GenericData.hpp, |
| 388 |
libmdtools/GhostBend.cpp, libmdtools/InitializeFromFile.cpp, |
| 389 |
libmdtools/Integrator.cpp, libmdtools/Integrator.hpp, |
| 390 |
libmdtools/LJFF.cpp, libmdtools/Make.dep, libmdtools/Makefile, |
| 391 |
libmdtools/Makefile.in, libmdtools/MatVec3.c, libmdtools/MatVec3.h, |
| 392 |
libmdtools/MinimizerParameterSet.hpp, libmdtools/Molecule.cpp, |
| 393 |
libmdtools/Molecule.hpp, libmdtools/NPT.cpp, libmdtools/NPTf.cpp, |
| 394 |
libmdtools/NPTi.cpp, libmdtools/NPTxyz.cpp, libmdtools/NVT.cpp, |
| 395 |
libmdtools/OOPSEMinimizer.cpp, libmdtools/OOPSEMinimizer.hpp, |
| 396 |
libmdtools/OtherVisitor.cpp, libmdtools/OtherVisitor.hpp, |
| 397 |
libmdtools/PRCG.cpp, libmdtools/ReadWrite.hpp, |
| 398 |
libmdtools/Restraints.cpp, libmdtools/Restraints.hpp, |
| 399 |
libmdtools/RigidBody.cpp, libmdtools/RigidBody.hpp, |
| 400 |
libmdtools/RigidBodyVisitor.cpp, libmdtools/RigidBodyVisitor.hpp, |
| 401 |
libmdtools/SDMinimizer.cpp, libmdtools/SRI.hpp, |
| 402 |
libmdtools/SimInfo.cpp, libmdtools/SimInfo.hpp, |
| 403 |
libmdtools/SimSetup.cpp, libmdtools/SimSetup.hpp, |
| 404 |
libmdtools/SimState.cpp, libmdtools/SimState.hpp, |
| 405 |
libmdtools/SkipList.cpp, libmdtools/SkipList.hpp, |
| 406 |
libmdtools/StatWriter.cpp, libmdtools/StreamTokenizer.cpp, |
| 407 |
libmdtools/StreamTokenizer.hpp, libmdtools/StringUtils.c, |
| 408 |
libmdtools/StringUtils.h, libmdtools/StuntDouble.cpp, |
| 409 |
libmdtools/StuntDouble.hpp, libmdtools/Thermo.cpp, |
| 410 |
libmdtools/Thermo.hpp, libmdtools/Torsion.cpp, |
| 411 |
libmdtools/TorsionExtensions.cpp, libmdtools/TypeInfo.hpp, |
| 412 |
libmdtools/Utility.cpp, libmdtools/Utility.hpp, |
| 413 |
libmdtools/WATER.cpp, libmdtools/ZConsReader.cpp, |
| 414 |
libmdtools/ZConsReader.hpp, libmdtools/ZConsWriter.cpp, |
| 415 |
libmdtools/ZConsWriter.hpp, libmdtools/ZConstraint.cpp, |
| 416 |
libmdtools/ZconsVisitor.cpp, libmdtools/ZconsVisitor.hpp, |
| 417 |
libmdtools/atype_module.F90, libmdtools/calc_LJ_FF.F90, |
| 418 |
libmdtools/calc_charge_charge.F90, |
| 419 |
libmdtools/calc_dipole_dipole.F90, libmdtools/calc_eam.F90, |
| 420 |
libmdtools/calc_gb.F90, libmdtools/calc_reaction_field.F90, |
| 421 |
libmdtools/calc_sticky_pair.F90, libmdtools/config.h.in, |
| 422 |
libmdtools/definitions_module.F90, libmdtools/do_Forces.F90, |
| 423 |
libmdtools/fForceField.h, libmdtools/fSimulation.h, |
| 424 |
libmdtools/fSwitchingFunction.h, libmdtools/forceFactory.hpp, |
| 425 |
libmdtools/force_globals.F90, libmdtools/fortranWrapDefines.hpp, |
| 426 |
libmdtools/fortranWrappers.cpp, libmdtools/fortranWrappers.hpp, |
| 427 |
libmdtools/mdProfile.cpp, libmdtools/mdProfile.hpp, |
| 428 |
libmdtools/mpiComponentPlan.h, libmdtools/mpiForceField.c, |
| 429 |
libmdtools/mpiForceField.h, libmdtools/mpiSimulation.cpp, |
| 430 |
libmdtools/mpiSimulation.hpp, libmdtools/mpiSimulation_module.F90, |
| 431 |
libmdtools/neighborLists.F90, libmdtools/notifyCutoffs.F90, |
| 432 |
libmdtools/oopseMPI_module.F90, libmdtools/randomSPRNG.cpp, |
| 433 |
libmdtools/randomSPRNG.hpp, libmdtools/simulation_module.F90, |
| 434 |
libmdtools/status_module.F90, libmdtools/switch_module.F90, |
| 435 |
libmdtools/timing.F90, libmdtools/vector_class.F90, |
| 436 |
libmdtools/wrappers.F90, libmdtools/MPIobj/dummy, |
| 437 |
libmdtools/obj/dummy, samples/Makefile, samples/Makefile.in, |
| 438 |
samples/alkane/Makefile, samples/alkane/Makefile.in, |
| 439 |
samples/alkane/alkanes.mdl, samples/alkane/butane.bass, |
| 440 |
samples/alkane/butane.eor, samples/alkane/init_butane.eor, |
| 441 |
samples/argon/500.bass, samples/argon/500.eor, |
| 442 |
samples/argon/500.in, samples/argon/Makefile, |
| 443 |
samples/argon/Makefile.in, samples/argon/NVT.bass, |
| 444 |
samples/argon/ar864.bass, samples/argon/ar864.eor, |
| 445 |
samples/argon/ar864.in, samples/argon/argon.bass, |
| 446 |
samples/argon/argon.eor, samples/argon/argonEM.bass, |
| 447 |
samples/argon/init_argon.eor, samples/argon/lj.mdl, |
| 448 |
samples/argon/machines, samples/lipid/5x5.bass, |
| 449 |
samples/lipid/5x5.eor, samples/lipid/Makefile, |
| 450 |
samples/lipid/Makefile.in, samples/lipid/init_5x5.eor, |
| 451 |
samples/lipid/lipid.mdl, samples/lipid/water.mdl, |
| 452 |
samples/metals/Au.bass, samples/metals/Au.eor, |
| 453 |
samples/metals/Makefile, samples/metals/Makefile.in, |
| 454 |
samples/metals/init_au.in, samples/metals/metals.mdl, |
| 455 |
samples/water/200.in, samples/water/Makefile, |
| 456 |
samples/water/Makefile.in, samples/water/init_ssd.eor, |
| 457 |
samples/water/spce.bass, samples/water/spce.eor, |
| 458 |
samples/water/ssd.bass, samples/water/ssd.eor, |
| 459 |
samples/water/tim.bass, samples/water/tim.eor, |
| 460 |
samples/water/tim.init, samples/water/tim.xyz, |
| 461 |
samples/water/tip3p.bass, samples/water/tip3p.eor, |
| 462 |
samples/water/tip3p.init, samples/water/two.bass, |
| 463 |
samples/water/two.eor, samples/water/two.init, |
| 464 |
samples/water/two.xyz, samples/water/water.mdl, |
| 465 |
samples/water/spce/SPCEinit.in, samples/water/spce/spce.bass, |
| 466 |
samples/water/spce/water.mdl, samples/water/ssde/256init.in, |
| 467 |
samples/water/ssde/ssde.bass, samples/water/ssde/water.mdl, |
| 468 |
samples/water/tip4p/TP4init.in, samples/water/tip4p/tp4.bass, |
| 469 |
samples/water/tip4p/water.mdl, scripts/cleanSrc, scripts/cvs2cl.pl, |
| 470 |
scripts/sfmakedepend, src/Make.dep, src/Makefile, src/Makefile.in, |
| 471 |
src/oopse.cpp, src/oose.cpp, src/MPIobj/dummy, src/obj/dummy, |
| 472 |
third-party/Makefile, third-party/Makefile.in, |
| 473 |
third-party/mt19937ar.c, utils/Dump2XYZ.cpp, utils/Dump2XYZ.ggo, |
| 474 |
utils/Dump2XYZCmd.c, utils/Dump2XYZCmd.h, utils/Make.dep, |
| 475 |
utils/Makefile, utils/Makefile.in, utils/quickLate.c, utils/zsub, |
| 476 |
utils/MPIobj/placeHolder, utils/obj/placeHolder, |
| 477 |
utils/sysbuilder/Make.dep, utils/sysbuilder/Makefile, |
| 478 |
utils/sysbuilder/Makefile.in, utils/sysbuilder/MoLocator.cpp, |
| 479 |
utils/sysbuilder/MoLocator.hpp, utils/sysbuilder/cmdline.c, |
| 480 |
utils/sysbuilder/cmdline.h, utils/sysbuilder/latticeBilayer.cpp, |
| 481 |
utils/sysbuilder/latticeBuilder.cpp, |
| 482 |
utils/sysbuilder/latticeBuilder.hpp, |
| 483 |
utils/sysbuilder/nanoBuilder.cpp, utils/sysbuilder/nanoBuilder.hpp, |
| 484 |
utils/sysbuilder/randomBilayer.cpp, utils/sysbuilder/sysBuild.cpp, |
| 485 |
utils/sysbuilder/sysBuild.ggo, utils/sysbuilder/sysBuild.hpp, |
| 486 |
utils/sysbuilder/MPIobj/placeHolder, |
| 487 |
utils/sysbuilder/obj/placeHolder: Initial import of OOPSE-1.0 |
| 488 |
source tree |
| 489 |
|
| 490 |
2004-07-16 13:57 gezelter |
| 491 |
|
| 492 |
* AUTHORS, ChangeLog, LICENSE, Makefile, Makefile.in, NEWS, README, |
| 493 |
configure, ac-tools/Make.conf.in, ac-tools/aclocal.m4, |
| 494 |
ac-tools/config.guess, ac-tools/config.sub, ac-tools/configure.in, |
| 495 |
ac-tools/fortran90.m4, ac-tools/install-sh, ac-tools/shtool, |
| 496 |
forceFields/Ag.VC.funcfl, forceFields/Ag.u3.funcfl, |
| 497 |
forceFields/Ag.u6.funcfl, forceFields/Al.VC.funcfl, |
| 498 |
forceFields/Au.VC.funcfl, forceFields/Au.u3.funcfl, |
| 499 |
forceFields/Au.u6.funcfl, forceFields/Cu.VC.funcfl, |
| 500 |
forceFields/Cu.u3.funcfl, forceFields/Cu.u6.funcfl, |
| 501 |
forceFields/DUFF.frc, forceFields/DipoleTest.frc, |
| 502 |
forceFields/EAM.VC.frc, forceFields/EAM.frc, |
| 503 |
forceFields/EAM.u3.frc, forceFields/EAM.u6.frc, |
| 504 |
forceFields/LJFF.frc, forceFields/Makefile, |
| 505 |
forceFields/Makefile.in, forceFields/Ni.VC.funcfl, |
| 506 |
forceFields/Ni.u3.funcfl, forceFields/Ni.u6.funcfl, |
| 507 |
forceFields/Pd.VC.funcfl, forceFields/Pd.u3.funcfl, |
| 508 |
forceFields/Pd.u6.funcfl, forceFields/Pt.VC.funcfl, |
| 509 |
forceFields/Pt.u3.funcfl, forceFields/Pt.u6.funcfl, |
| 510 |
forceFields/WATER.frc, libBASS/AtomStamp.cpp, |
| 511 |
libBASS/AtomStamp.hpp, libBASS/BASS_interface.cpp, |
| 512 |
libBASS/BASS_interface.h, libBASS/BASS_parse.c, |
| 513 |
libBASS/BASS_parse.h, libBASS/BASSlex.l, libBASS/BASSyacc.y, |
| 514 |
libBASS/BendStamp.cpp, libBASS/BendStamp.hpp, |
| 515 |
libBASS/BondStamp.cpp, libBASS/BondStamp.hpp, |
| 516 |
libBASS/Component.cpp, libBASS/Component.hpp, |
| 517 |
libBASS/CutoffGroupStamp.cpp, libBASS/CutoffGroupStamp.hpp, |
| 518 |
libBASS/Globals.cpp, libBASS/Globals.hpp, libBASS/LinkedAssign.cpp, |
| 519 |
libBASS/LinkedAssign.hpp, libBASS/LinkedCommand.cpp, |
| 520 |
libBASS/LinkedCommand.hpp, libBASS/Make.dep, |
| 521 |
libBASS/MakeStamps.cpp, libBASS/MakeStamps.hpp, libBASS/Makefile, |
| 522 |
libBASS/Makefile.in, libBASS/MoleculeStamp.cpp, |
| 523 |
libBASS/MoleculeStamp.hpp, libBASS/RigidBodyStamp.cpp, |
| 524 |
libBASS/RigidBodyStamp.hpp, libBASS/TorsionStamp.cpp, |
| 525 |
libBASS/TorsionStamp.hpp, libBASS/ZconStamp.cpp, |
| 526 |
libBASS/ZconStamp.hpp, libBASS/config.h.in, libBASS/fError.c, |
| 527 |
libBASS/interface.c, libBASS/make_nodes.c, libBASS/make_nodes.h, |
| 528 |
libBASS/mpiBASS.c, libBASS/mpiBASS.h, libBASS/node_list.h, |
| 529 |
libBASS/parse_interface.h, libBASS/parse_me.h, |
| 530 |
libBASS/parse_tree.c, libBASS/parse_tree.h, libBASS/simError.c, |
| 531 |
libBASS/simError.h, libBASS/y.tab.h, libBASS/MPIobj/dummy, |
| 532 |
libBASS/obj/dummy, libmdtools/AbstractClasses.hpp, |
| 533 |
libmdtools/AllIntegrator.hpp, libmdtools/Atom.cpp, |
| 534 |
libmdtools/Atom.hpp, libmdtools/AtomVisitor.cpp, |
| 535 |
libmdtools/AtomVisitor.hpp, libmdtools/BaseVisitor.hpp, |
| 536 |
libmdtools/Bend.cpp, libmdtools/BendExtensions.cpp, |
| 537 |
libmdtools/Bond.cpp, libmdtools/BondExtensions.cpp, |
| 538 |
libmdtools/CGFamilyMinimizer.cpp, libmdtools/CompositeVisitor.cpp, |
| 539 |
libmdtools/CompositeVisitor.hpp, libmdtools/CutoffGroup.hpp, |
| 540 |
libmdtools/DUFF.cpp, libmdtools/DirectionalAtom.cpp, |
| 541 |
libmdtools/DirectionalAtom.hpp, libmdtools/DumpReader.cpp, |
| 542 |
libmdtools/DumpWriter.cpp, libmdtools/EAM_FF.cpp, |
| 543 |
libmdtools/Euler3.cpp, libmdtools/Euler3.hpp, |
| 544 |
libmdtools/Exclude.cpp, libmdtools/Exclude.hpp, |
| 545 |
libmdtools/ForceFields.cpp, libmdtools/ForceFields.hpp, |
| 546 |
libmdtools/GenericData.cpp, libmdtools/GenericData.hpp, |
| 547 |
libmdtools/GhostBend.cpp, libmdtools/InitializeFromFile.cpp, |
| 548 |
libmdtools/Integrator.cpp, libmdtools/Integrator.hpp, |
| 549 |
libmdtools/LJFF.cpp, libmdtools/Make.dep, libmdtools/Makefile, |
| 550 |
libmdtools/Makefile.in, libmdtools/MatVec3.c, libmdtools/MatVec3.h, |
| 551 |
libmdtools/MinimizerParameterSet.hpp, libmdtools/Molecule.cpp, |
| 552 |
libmdtools/Molecule.hpp, libmdtools/NPT.cpp, libmdtools/NPTf.cpp, |
| 553 |
libmdtools/NPTi.cpp, libmdtools/NPTxyz.cpp, libmdtools/NVT.cpp, |
| 554 |
libmdtools/OOPSEMinimizer.cpp, libmdtools/OOPSEMinimizer.hpp, |
| 555 |
libmdtools/OtherVisitor.cpp, libmdtools/OtherVisitor.hpp, |
| 556 |
libmdtools/PRCG.cpp, libmdtools/ReadWrite.hpp, |
| 557 |
libmdtools/Restraints.cpp, libmdtools/Restraints.hpp, |
| 558 |
libmdtools/RigidBody.cpp, libmdtools/RigidBody.hpp, |
| 559 |
libmdtools/RigidBodyVisitor.cpp, libmdtools/RigidBodyVisitor.hpp, |
| 560 |
libmdtools/SDMinimizer.cpp, libmdtools/SRI.hpp, |
| 561 |
libmdtools/SimInfo.cpp, libmdtools/SimInfo.hpp, |
| 562 |
libmdtools/SimSetup.cpp, libmdtools/SimSetup.hpp, |
| 563 |
libmdtools/SimState.cpp, libmdtools/SimState.hpp, |
| 564 |
libmdtools/SkipList.cpp, libmdtools/SkipList.hpp, |
| 565 |
libmdtools/StatWriter.cpp, libmdtools/StreamTokenizer.cpp, |
| 566 |
libmdtools/StreamTokenizer.hpp, libmdtools/StringUtils.c, |
| 567 |
libmdtools/StringUtils.h, libmdtools/StuntDouble.cpp, |
| 568 |
libmdtools/StuntDouble.hpp, libmdtools/Thermo.cpp, |
| 569 |
libmdtools/Thermo.hpp, libmdtools/Torsion.cpp, |
| 570 |
libmdtools/TorsionExtensions.cpp, libmdtools/TypeInfo.hpp, |
| 571 |
libmdtools/Utility.cpp, libmdtools/Utility.hpp, |
| 572 |
libmdtools/WATER.cpp, libmdtools/ZConsReader.cpp, |
| 573 |
libmdtools/ZConsReader.hpp, libmdtools/ZConsWriter.cpp, |
| 574 |
libmdtools/ZConsWriter.hpp, libmdtools/ZConstraint.cpp, |
| 575 |
libmdtools/ZconsVisitor.cpp, libmdtools/ZconsVisitor.hpp, |
| 576 |
libmdtools/atype_module.F90, libmdtools/calc_LJ_FF.F90, |
| 577 |
libmdtools/calc_charge_charge.F90, |
| 578 |
libmdtools/calc_dipole_dipole.F90, libmdtools/calc_eam.F90, |
| 579 |
libmdtools/calc_gb.F90, libmdtools/calc_reaction_field.F90, |
| 580 |
libmdtools/calc_sticky_pair.F90, libmdtools/config.h.in, |
| 581 |
libmdtools/definitions_module.F90, libmdtools/do_Forces.F90, |
| 582 |
libmdtools/fForceField.h, libmdtools/fSimulation.h, |
| 583 |
libmdtools/fSwitchingFunction.h, libmdtools/forceFactory.hpp, |
| 584 |
libmdtools/force_globals.F90, libmdtools/fortranWrapDefines.hpp, |
| 585 |
libmdtools/fortranWrappers.cpp, libmdtools/fortranWrappers.hpp, |
| 586 |
libmdtools/mdProfile.cpp, libmdtools/mdProfile.hpp, |
| 587 |
libmdtools/mpiComponentPlan.h, libmdtools/mpiForceField.c, |
| 588 |
libmdtools/mpiForceField.h, libmdtools/mpiSimulation.cpp, |
| 589 |
libmdtools/mpiSimulation.hpp, libmdtools/mpiSimulation_module.F90, |
| 590 |
libmdtools/neighborLists.F90, libmdtools/notifyCutoffs.F90, |
| 591 |
libmdtools/oopseMPI_module.F90, libmdtools/randomSPRNG.cpp, |
| 592 |
libmdtools/randomSPRNG.hpp, libmdtools/simulation_module.F90, |
| 593 |
libmdtools/status_module.F90, libmdtools/switch_module.F90, |
| 594 |
libmdtools/timing.F90, libmdtools/vector_class.F90, |
| 595 |
libmdtools/wrappers.F90, libmdtools/MPIobj/dummy, |
| 596 |
libmdtools/obj/dummy, samples/Makefile, samples/Makefile.in, |
| 597 |
samples/alkane/Makefile, samples/alkane/Makefile.in, |
| 598 |
samples/alkane/alkanes.mdl, samples/alkane/butane.bass, |
| 599 |
samples/alkane/butane.eor, samples/alkane/init_butane.eor, |
| 600 |
samples/argon/500.bass, samples/argon/500.eor, |
| 601 |
samples/argon/500.in, samples/argon/Makefile, |
| 602 |
samples/argon/Makefile.in, samples/argon/NVT.bass, |
| 603 |
samples/argon/ar864.bass, samples/argon/ar864.eor, |
| 604 |
samples/argon/ar864.in, samples/argon/argon.bass, |
| 605 |
samples/argon/argon.eor, samples/argon/argonEM.bass, |
| 606 |
samples/argon/init_argon.eor, samples/argon/lj.mdl, |
| 607 |
samples/argon/machines, samples/lipid/5x5.bass, |
| 608 |
samples/lipid/5x5.eor, samples/lipid/Makefile, |
| 609 |
samples/lipid/Makefile.in, samples/lipid/init_5x5.eor, |
| 610 |
samples/lipid/lipid.mdl, samples/lipid/water.mdl, |
| 611 |
samples/metals/Au.bass, samples/metals/Au.eor, |
| 612 |
samples/metals/Makefile, samples/metals/Makefile.in, |
| 613 |
samples/metals/init_au.in, samples/metals/metals.mdl, |
| 614 |
samples/water/200.in, samples/water/Makefile, |
| 615 |
samples/water/Makefile.in, samples/water/init_ssd.eor, |
| 616 |
samples/water/spce.bass, samples/water/spce.eor, |
| 617 |
samples/water/ssd.bass, samples/water/ssd.eor, |
| 618 |
samples/water/tim.bass, samples/water/tim.eor, |
| 619 |
samples/water/tim.init, samples/water/tim.xyz, |
| 620 |
samples/water/tip3p.bass, samples/water/tip3p.eor, |
| 621 |
samples/water/tip3p.init, samples/water/two.bass, |
| 622 |
samples/water/two.eor, samples/water/two.init, |
| 623 |
samples/water/two.xyz, samples/water/water.mdl, |
| 624 |
samples/water/spce/SPCEinit.in, samples/water/spce/spce.bass, |
| 625 |
samples/water/spce/water.mdl, samples/water/ssde/256init.in, |
| 626 |
samples/water/ssde/ssde.bass, samples/water/ssde/water.mdl, |
| 627 |
samples/water/tip4p/TP4init.in, samples/water/tip4p/tp4.bass, |
| 628 |
samples/water/tip4p/water.mdl, scripts/cleanSrc, scripts/cvs2cl.pl, |
| 629 |
scripts/sfmakedepend, src/Make.dep, src/Makefile, src/Makefile.in, |
| 630 |
src/oopse.cpp, src/oose.cpp, src/MPIobj/dummy, src/obj/dummy, |
| 631 |
third-party/Makefile, third-party/Makefile.in, |
| 632 |
third-party/mt19937ar.c, utils/Dump2XYZ.cpp, utils/Dump2XYZ.ggo, |
| 633 |
utils/Dump2XYZCmd.c, utils/Dump2XYZCmd.h, utils/Make.dep, |
| 634 |
utils/Makefile, utils/Makefile.in, utils/quickLate.c, utils/zsub, |
| 635 |
utils/MPIobj/placeHolder, utils/obj/placeHolder, |
| 636 |
utils/sysbuilder/Make.dep, utils/sysbuilder/Makefile, |
| 637 |
utils/sysbuilder/Makefile.in, utils/sysbuilder/MoLocator.cpp, |
| 638 |
utils/sysbuilder/MoLocator.hpp, utils/sysbuilder/cmdline.c, |
| 639 |
utils/sysbuilder/cmdline.h, utils/sysbuilder/latticeBilayer.cpp, |
| 640 |
utils/sysbuilder/latticeBuilder.cpp, |
| 641 |
utils/sysbuilder/latticeBuilder.hpp, |
| 642 |
utils/sysbuilder/nanoBuilder.cpp, utils/sysbuilder/nanoBuilder.hpp, |
| 643 |
utils/sysbuilder/randomBilayer.cpp, utils/sysbuilder/sysBuild.cpp, |
| 644 |
utils/sysbuilder/sysBuild.ggo, utils/sysbuilder/sysBuild.hpp, |
| 645 |
utils/sysbuilder/MPIobj/placeHolder, |
| 646 |
utils/sysbuilder/obj/placeHolder: Initial revision |
| 647 |
|
