Revision
1167 -
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Modified
Wed May 12 16:38:45 2004 UTC
(20 years, 4 months ago)
by
tim
File length: 3146 byte(s)
Diff to
previous 1136
get rid of rc and massratio from simState, creat cutoff group forevery atom
which does not belong to
cutoff group defined at mdl file
Revision
1136 -
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Modified
Tue Apr 27 16:26:44 2004 UTC
(20 years, 4 months ago)
by
tim
File length: 3783 byte(s)
Diff to
previous 1126
add center of mass of the molecule and massRation into atom class
Revision
1118 -
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Modified
Mon Apr 19 03:52:27 2004 UTC
(20 years, 5 months ago)
by
tim
File length: 3185 byte(s)
Diff to
previous 1097
new implement of quickLate using visitor and composite pattern
Revision
999 -
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Modified
Fri Jan 30 15:01:09 2004 UTC
(20 years, 7 months ago)
by
chrisfen
File length: 6369 byte(s)
Diff to
previous 787
Substantial changes. OOPSE now has a working WATER.cpp forcefield and parser.
This involved changes to WATER.cpp and ForceFields amoung other files. One important
note: a hardwiring of LJ_rcut was made in calc_LJ_FF.F90. This will be removed on
the next commit...
Revision
707 -
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Modified
Wed Aug 20 19:42:31 2003 UTC
(21 years ago)
by
mmeineke
File length: 6344 byte(s)
Diff to
previous 690
updated the Changelog.
added some bug fixes for setting the random number generator seed value.
fixed a bug where ghostbend atom b was not being set. ( recent bug from SimState conversion)
Revision
690 -
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Modified
Tue Aug 12 21:44:06 2003 UTC
(21 years, 1 month ago)
by
mmeineke
File length: 6346 byte(s)
Diff to
previous 670
fixed a really annoying bug in Directional Atom, where mu was getting written to pseudorandom memory location.
Revision
670 -
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Modified
Thu Aug 7 21:47:18 2003 UTC
(21 years, 1 month ago)
by
mmeineke
File length: 6345 byte(s)
Diff to
previous 599
switched SimInfo to use a system configuration from SimState rather than arrays from Atom
Revision
599 -
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Modified
Mon Jul 14 21:48:43 2003 UTC
(21 years, 2 months ago)
by
mmeineke
File length: 5507 byte(s)
Diff to
previous 561
added get and set routines to Atom and DirectionalAtom
Revision
561 -
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Modified
Fri Jun 20 20:29:36 2003 UTC
(21 years, 2 months ago)
by
mmeineke
File length: 4777 byte(s)
Diff to
previous 413
Most of the integrator and NVT seem to be working now.
Revision
413 -
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Modified
Wed Mar 26 21:54:49 2003 UTC
(21 years, 5 months ago)
by
mmeineke
File length: 4734 byte(s)
Diff to
previous 410
fixed a couple of the "static" bugs in Atom and Exclude
Revision
409 -
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Added
Wed Mar 26 21:04:38 2003 UTC
(21 years, 5 months ago)
by
gezelter
File length: 4340 byte(s)
Make Atom.cpp able to add and delete ranges of atoms