[gmx-users] Topology file
David van der Spoel
spoel at xray.bmc.uu.se
Thu Jul 26 23:13:49 CEST 2012
On 2012-07-26 22:09, Shima Arasteh wrote:
> Hi all,
> To check a topology, is it correct to compare topologies generated by 2 different force fields? For example with gmx and charmm36. I know the topology generated by gmx is correct, however the parameters might be different.
You can not compare directly in this way, since different force field
may have different number of e.g. dihedral terms. Never use the gmx
force field by the way.
> Thanks in advance .
David van der Spoel, Ph.D., Professor of Biology
Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone: +46184714205.
spoel at xray.bmc.uu.se http://folding.bmc.uu.se
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