[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 .
> Sincerely,
> Shima

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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