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 , to selected 1756

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 , to selected 1756

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 , to selected 1756

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 , to selected 1756

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