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Commits : Listings

Analyzed about 9 hours ago. based on code collected about 9 hours ago.
Apr 01, 2025 — Apr 01, 2026
Commit Message Contributor Files Modified Lines Added Lines Removed Code Location Date
version 6.2.15 preliminary working on 3-membered ring support for CBMC
marcus_martin
More... about 15 years ago
version 6.2.14 modified the rest of the forcefield files so they no longer have unused variables passed between subroutines. cleaned up a few other minor errors in those files, and some naming problems with Na and Zn in DREIDING changed preproc.h to break NNBOND into NNBOND and MMBOND so that small molecules with 6 bonds are now allowed by default, without increasing the maximum size of all of the other intramolecular term arrays
marcus_martin
More... over 15 years ago
6.2.13 mainly incorporating the recent changes by others into the release
marcus_martin
More... over 15 years ago
*** empty log message ***
lperi
More... over 15 years ago
agrtable2-12 created
lperi
More... over 15 years ago
Created.
lperi
More... over 15 years ago
Compile with msvc and intel fortran.
lperi
More... over 15 years ago
Support compilation with msvc and intel fortran.
lperi
More... over 15 years ago
Fix a problem with interfaces.
lperi
More... over 15 years ago
Fix a problem with return characters.
lperi
More... over 15 years ago
forgot one of the new files for version 6.2.12 added inverselawofcosine.F to the repository
marcus_martin
More... over 15 years ago
version 6.2.12 new angle distribution (bounded Sine) to automatically handle angle generation for linear molecules that use the infinite square well angle potential. added automatic detection to use an improved bounded r square potential for bond lengths that have an infinite square well potential. Incorporated a bug fix for the 1 box com switch move to resolve a problem that was occurring when using the move in a simulation that had more than 1 box
marcus_martin
More... over 15 years ago
final 6.2.11 commit just a small logic fix to remove the occasional error message about rigid bonds CBMC introduced in 6.2.10
marcus_martin
More... over 15 years ago
preliminary 6.2.11 fixed a minor bug that was resulting in spurious error messages for rigid bonds
marcus_martin
More... over 15 years ago
version 6.2.10 changed the handling of rigid bond and angles once again, now do not lump them in with the same "true" distribution as the continuous one, but instead compute the sum over the allowable rigid ones. This means in general that the ratio is just 1.0 for the currently implemented rigid potentials hopefully this clears up some problems with rigid 180 degree angles
marcus_martin
More... over 15 years ago
version 6.2.9 fixed a problem in pdb2towhee related to an incorrect format statement fixed a problem related to allocation of an array used in the energy bias option of cbmc_nb_one_generation
marcus_martin
More... almost 16 years ago
6.2.7 final commit just some minor changes to the web manual
marcus_martin
More... over 16 years ago
version 6.2.7 preliminary update
marcus_martin
More... over 16 years ago
version 6.2.6 added or completely rebuilt 2d and 3d array functionallity in globalinfo.c and migrated several data structures to that new system Removed NMAX from preproc.h as all arrays that formerly required it now are allocated at run-time
marcus_martin
More... almost 17 years ago
version 6.2.5 fixed a mistake from 6.2.4 that accidentally renamed the fitcoex utility as fitvlcc when it was moved from Source to Utils. Made some updates to the manual related to the fitcoex utility
marcus_martin
More... almost 17 years ago
final commit for version 6.2.4 mostly changes to improve the compilation of the Utility programs and also associated manual updates
marcus_martin
More... almost 17 years ago
preliminary commit for 6.2.4 (lacking parallel tests) finished modifying the manual to reflect the updated process for creating the utility programs new makefile for Utils directory now fully functional
marcus_martin
More... almost 17 years ago
changes to the Utils directory to have a Makefile that builds all of the utilities. Moved fitvlcc.F back to Utils from Source Removed the non-functioning mol2totowhee Util
marcus_martin
More... almost 17 years ago
small change to the manual for the 12th power repulsion form of the special 1-5 interactions
marcus_martin
More... almost 17 years ago
version 6.2.3 minor changes
marcus_martin
More... almost 17 years ago
version 6.2.2 final commit updated the manual to fix some problems in the fitcoex file description updated the manual to describe the new -enable-fix-GNU configure option
marcus_martin
More... about 17 years ago
preliminary 6.2.2 addressing the problem with double underscore on certain GNU platforms
marcus_martin
More... about 17 years ago
version 6.2.1 minor changes to improve compilation on a variety of platforms
marcus_martin
More... about 17 years ago
Fix calling twh_reseteamrho.
lperi
More... about 17 years ago
change dimtrials declaration order.
lperi
More... about 17 years ago