| File |
Last Change
|
|---|---|
 ../
|
|
utilities/
|
3543 (14 years ago) by gezelter: fixes for surface atoms that expose multiple hydrogens, updated python set syntax |
|
oopse/
|
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 |
|
hydrodynamics/
|
3479 (15 years ago) by gezelter: use the viscoConvert in OOPSEConstant |
|
dynamicProps/
|
3476 (15 years ago) by gezelter: missing energyConvert in kinetic energy |
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staticProps/
|
3463 (15 years ago) by chuckv: Returned old LD forces to SMIPDForceManager. |
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dump2Xyz/
|
3460 (15 years ago) by cli2: Fixes for Inversions for use with Amber |
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atom2md/
|
3446 (16 years ago) by cli2: Inversion fixes and amber mostly working |
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thermalizer/
|
3059 (17 years ago) by gezelter: more openbabel updates, also changing velocitizer to thermalizer to avoid a filename collision on case-insensitve file systems |
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nanoparticleBuilder/
|
3053 (17 years ago) by gezelter: bug fixes for vacancies |
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randomBuilder/
|
3053 (17 years ago) by gezelter: bug fixes for vacancies |
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simpleBuilder/
|
3041 (17 years ago) by gezelter: fixing missing lattice arguments, adding a builder sample |