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r3669
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waterRotator 3543 (15 years ago) by gezelter: fixes for surface atoms that expose multiple hydrogens, updated python set syntax
waterBoxer 3556 (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?
stat2visco 3323 (17 years ago) by xsun: added stat2visco
solvator 3043 (18 years ago) by chrisfen: now the -n command works
principalAxisCalculator 3520 (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
mdSplit 3107 (18 years ago) by chuckv: More changes to mdsplit.
md2md 3556 (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?
md-solvator 3450 (16 years ago) by chuckv: Added large quantities of code for convex hull and constant pressure langevin dynamics.
dumpConverter 2984 (18 years ago) by gezelter: Changing utility programs to use the new file format
affineScale 3556 (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?
Makefile 3323 (17 years ago) by xsun: added stat2visco
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