[gmx-users] Topology file

[David van der Spoel]

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