[gmx-users] changes to OPLS-AA FF in 3.2 ?
mbx0009 at yahoo.com
Fri Feb 6 11:18:01 CET 2004
I used to build a number of OPLS-AA topologies for various (non-
peptide) organic molecules and added additional residue
definitions to ffoplsaa.rtp so that pdb2gmx and grompp produce
working tpr files from pdb input. This worked fine with gmx 3.1.4.
However, when I copy the same additional residue
definitions to the ffoplsaa.rtp file that comes with gmx-3.2
grommp suddenly complains about numerous missing bonded interaction
parameters. I understand that ffoplsaa.rtp changed from 3.1.4 to 3.2.
Are these changes substantial ? I found that I can use the
ffoplsaa.rtp file that comes with gmx-3.1.4 together with
the 3.2 binaries. Will using this combination possibly cause
any problems ?
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