File
|
Last Change |
|---|---|
 ../
|
|
Makefile
|
1214 (17 years ago) by xsun: added stat2visco |
|
affineScale
|
1383 (15 years ago) by gezelter: pythonification of affineScale, translate in md2md, removed spurious cutoffGroups in waterBoxer. Perhaps we need a python md-file parsing library? |
|
dumpConverter
|
1026 (18 years ago) by gezelter: Changing utility programs to use the new file format |
|
md-solvator
|
1293 (16 years ago) by chuckv: Added large quantities of code for convex hull and constant pressure langevin dynamics. |
|
md2md
|
1383 (15 years ago) by gezelter: pythonification of affineScale, translate in md2md, removed spurious cutoffGroups in waterBoxer. Perhaps we need a python md-file parsing library? |
|
mdSplit
|
1109 (18 years ago) by chuckv: More changes to mdsplit. |
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principalAxisCalculator
|
1360 (15 years ago) by cli2: Added new restraint infrastructure Added MolecularRestraints Added ObjectRestraints Added RestraintStamp Updated thermodynamic integration to use ObjectRestraints Added Quaternion mathematics for twist swing decompositions Significantly updated RestWriter and RestReader to use dump-like files Added selections for x, y, and z coordinates of atoms Removed monolithic Restraints class Fixed a few bugs in gradients of Euler angles in DirectionalAtom and RigidBody Added some rotational capabilities to prinicpalAxisCalculator |
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solvator
|
1068 (18 years ago) by chrisfen: now the -n command works |
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stat2visco
|
1214 (17 years ago) by xsun: added stat2visco |
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waterBoxer
|
1383 (15 years ago) by gezelter: pythonification of affineScale, translate in md2md, removed spurious cutoffGroups in waterBoxer. Perhaps we need a python md-file parsing library? |
|
waterRotator
|
1370 (15 years ago) by gezelter: fixes for surface atoms that expose multiple hydrogens, updated python set syntax |