Revision
3448 -
Directory Listing
-
[select for diffs]
Modified
Thu Sep 11 19:40:59 2008 UTC
(16 years ago)
by
gezelter
Diff to
previous 3446
Added some logic to print out a special pair distance as a column in
the stat file. To use this feature, use taggedAtomPair = "0, 10" and
printTaggedPairDistance = "true" in the md file. Then, the distance
between integrableObjects 0 and 10 will be computed and printed in
the stat file on each statWrite.
Revision
3432 -
Directory Listing
-
[select for diffs]
Modified
Mon Jul 14 12:35:58 2008 UTC
(16 years, 2 months ago)
by
gezelter
Diff to
previous 3430
Changes for implementing Amber force field: Added Inversions and
worked on BaseAtomTypes so that they'd function with the fortran side.
Revision
3319 -
Directory Listing
-
[select for diffs]
Modified
Wed Jan 23 03:45:33 2008 UTC
(16 years, 7 months ago)
by
gezelter
Diff to
previous 3163
Removed older version of openbabel from our code. We now have a
configure check to see if openbabel is installed and then we link to
the stuff we need. Conversion to OOPSE's md format is handled by only
one application (atom2md), so most of the work went on there.
ElementsTable still needs some work to function in parallel.
Revision
3129 -
Directory Listing
-
[select for diffs]
Modified
Fri Apr 20 18:15:48 2007 UTC
(17 years, 4 months ago)
by
chrisfen
Diff to
previous 3126
SF Lennard-Jones was added for everyones' enjoyment. The behavior is tethered to the electrostaticSummationMethod keyword.
Revision
3126 -
Directory Listing
-
[select for diffs]
Modified
Fri Apr 6 21:53:43 2007 UTC
(17 years, 5 months ago)
by
gezelter
Diff to
previous 3121
Massive update to do virials (both atomic and cutoff-group) correctly.
The rigid body constraint contributions had been missing and this was
masked by the use of cutoff groups...
Revision
3102 -
Directory Listing
-
[select for diffs]
Modified
Fri Dec 29 21:43:18 2006 UTC
(17 years, 8 months ago)
by
gezelter
Diff to
previous 3100
Adding the ability to compute Center of Mass properties on
reading in a dump file. DumpReader must be told if it needs
to do this, however.
Revision
3054 -
Directory Listing
-
[select for diffs]
Modified
Wed Oct 18 21:58:48 2006 UTC
(17 years, 11 months ago)
by
gezelter
Diff to
previous 3021
fixing a wrapVector problem in staticProps, also making Shifted force
and electrostatic damping the default behavior
Revision
3013 -
Directory Listing
-
[select for diffs]
Modified
Thu Sep 21 18:25:17 2006 UTC
(17 years, 11 months ago)
by
chrisfen
Diff to
previous 3003
fixed the half self term for wolf electrostatics and OOPSE now chooses a cutoff radius dependent alpha for damped electrostatics
Revision
2982 -
Directory Listing
-
[select for diffs]
Modified
Wed Aug 30 18:42:29 2006 UTC
(18 years ago)
by
tim
Diff to
previous 2970
Massive changes preparing for release of OOPSE-4: The main difference
is that the new MD file format (.md, .dump, .eor) now contains meta-data
information along with the configuration information.
Revision
2532 -
Directory Listing
-
[select for diffs]
Modified
Fri Dec 30 21:25:56 2005 UTC
(18 years, 8 months ago)
by
tim
Diff to
previous 2531
Long range potential return from fortran is already accumulated, it should not be accumulated again;
nGroupTypesCol is not initialized; GroupMaxCutoffCol is not allocated;
Revision
2531 -
Directory Listing
-
[select for diffs]
Modified
Fri Dec 30 15:32:55 2005 UTC
(18 years, 8 months ago)
by
tim
Diff to
previous 2522
In order to compile MPI version, we need to cast const char* to void* for stringstream.str();
Previous Makefile use bjects of single version to make the MPI library;
Revision
2515 -
Directory Listing
-
[select for diffs]
Modified
Fri Dec 16 18:26:41 2005 UTC
(18 years, 9 months ago)
by
tim
Diff to
previous 2508
the standard library came with SUN compiler does not have a conforming std::use_facet, define a macro
to handle it. Adding exception handling to SimCreator.
Revision
2346 -
Directory Listing
-
[select for diffs]
Modified
Wed Oct 5 19:34:01 2005 UTC
(18 years, 11 months ago)
by
tim
Diff to
previous 2344
fix a bug in creating cutoffGroup. When
cutoffGroup is turned off, there is a mismatch between group and
center of mass array
Revision
2252 -
Directory Listing
-
[select for diffs]
Modified
Mon May 30 14:01:52 2005 UTC
(19 years, 3 months ago)
by
chuckv
Diff to
previous 2238
Added method to remove system angular momentum to velocitizer and added method to calculate system angular momentum to siminfo.
Revision
2211 -
Directory Listing
-
[select for diffs]
Modified
Thu Apr 21 14:12:19 2005 UTC
(19 years, 4 months ago)
by
chrisfen
Diff to
previous 2204
Shapes is limping along with a array bounds overwrite (I think...). At least the parser loads the forcefield fine...
Revision
2097 -
Directory Listing
-
[select for diffs]
Modified
Wed Mar 9 17:30:29 2005 UTC
(19 years, 6 months ago)
by
tim
Diff to
previous 2087
adding IndexFinder which is used to select the molecules; Seperate ElectrostaticAtomTypesSectionParser into
ChargeAtomTypesSectionParser and MultipoleAtomTypesSectionParser;remove print dipole option from Dump2XYZ;
Revision
2076 -
Directory Listing
-
[select for diffs]
Modified
Wed Mar 2 15:36:14 2005 UTC
(19 years, 6 months ago)
by
tim
Diff to
previous 2074
remove default parameter from MersenneTwister.hpp which causes all kinds of trouble.
Refactory random number generator
Revision
2031 -
Directory Listing
-
[select for diffs]
Modified
Tue Feb 15 17:11:35 2005 UTC
(19 years, 7 months ago)
by
tim
Diff to
previous 2030
(1) adding #ifdef __RWSTD to make sun compiler happy
(2) fix pair density calculation problem when two selections intersect with each other
Revision
1957 -
Directory Listing
-
[select for diffs]
Modified
Tue Jan 25 17:45:23 2005 UTC
(19 years, 7 months ago)
by
tim
Diff to
previous 1951
(1) complete section parser's error message
(2) add GhostTorsion
(3) accumulate inertial tensor from the directional atoms before calculate rigidbody's inertial tensor