On Fri, 2009-10-16 at 16:26 +0200, stefano_elli.libero.it wrote:
> 1) I have no a gaussian licence, I'll try to calculate RESP charges with gamess.
> My first question is possible to do so?
Yes.
> 2) I'm trying to use gaff force field to have some reference structure.
> I understand that GAFF doesnt' use wdv 10-12 to describe h-bond, but when I start
> the MD simulation NAMD (2.6 version) read xxx number of h-bond.
> Surprisingly the job work,...because I read on the NAMD manual that
> its doesn't like this kind of potential...
Wasn't that actually just a warning similar to the following?
Warning: Encounter 10-12 H-bond term
Warning: Found xxxxx H-H bonds.
If you have created the topology file with leap the 10-12 parameters
should be zero. Possible that NAMD tries to read the corresponding
flags but it doesn't have support for 10-12 parameters anyway.
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Received on Fri Oct 16 2009 - 08:00:02 PDT
