Revision 1901 - (view) (annotate) - [select for diffs]
Modified Tue Jan 4 22:18:36 2005 UTC (19 years, 6 months ago) by tim
File length: 4969 byte(s)
Diff to previous 1868

constraints in progress

Butane in  NVT is working

Revision 1847 - (view) (annotate) - [select for diffs]
Modified Sat Dec 4 05:24:07 2004 UTC (19 years, 7 months ago) by tim
File length: 4752 byte(s)
Diff to previous 1846

NVE conserved energy, however, potential is not the same as OOPSE-1.0
Step 1 argon in NVE, NVT, NPTi, NPTf and NPTxyz to test integrator
Step 2 SSD in NVE to test DLM, dipole, sticky
Step 3 Butane in NVE to test Bond Bend Torsion
Step 4 EAM
Step 5 Shape
Step 6 Constraint & Restraint

Dump2Xyz is also working, energy of NVE is not conserved

Revision 1820 - (view) (annotate) - [select for diffs]
Modified Thu Dec 2 00:09:35 2004 UTC (19 years, 7 months ago) by tim
File length: 4594 byte(s)
Diff to previous 1819

NVE get built

rename DumpWrite to DumpWriter

Revision 1774 - (view) (annotate) - [select for diffs]
Modified Tue Nov 23 23:12:23 2004 UTC (19 years, 7 months ago) by tim
File length: 4455 byte(s)
Diff to previous 1756

refactory NPT integrator

adding DUFF parser

Revision 1725 - (view) (annotate) - [select for diffs]
Modified Wed Nov 10 22:01:06 2004 UTC (19 years, 7 months ago) by tim
File length: 7969 byte(s)
Diff to previous 1722

another painful day
(1) SimCreator, SimInfo, mpiSimulation
(2) DumpReader, DumpWriter (InitializeFrom File will be removed)
(3) ForceField (at least LJ) and BondType, BendType, TorsionType
(4)Integrator
(5)oopse.cpp
(6)visitors & Dump2XYZ
(7)SimpleBuilder
(8)Constraint & ZConstraint

adding ForceManager