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Problems fixed in revision 3.1.4 |
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Wednesday, 12 October 2005 |
- Fixed a problem with PBC being used for neighborlist creation even when no periodicity was selected.
- Implemented
the OPLS all-atom force field. You need 3.1.4 or later to use OPLS. If
you want to change dihedrals during free energy runs you even need to
use the development (head) branch of CVS, since that required a new tpr
version.
- Changed dummy generation of TYR HH atom to be more stable.
- Implemented
support for special atomtypes for bonded interactions, and wildcard
support for bondtypes. Check the ffoplsaa.* files for an examples.
Everything is backward compatible, so your old forcefields will still
wor
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