Mark.Abraham at anu.edu.au
Tue Feb 21 11:03:38 CET 2006
Adriana Pietropaolo wrote:
> Hi David, hi gmx-users,
> I had not a reply about dihedrals angles,
> but I need to have an answer to be more confident.
> I used OPLS-AA for a protein dynamics in water, and g_rama does not work.
Be more specific in describing the problem, please.
> I would like to know if the torsion parameters are correctly read with the
> OPLS-AA topology, I found in the past gromacs mail that could be a
> problem and it was suggested to use ffgmx2, I tried too but there's an
> answer like: "Atom K not found in the database"...but I've not potassium,
> I don't know if K is a general atom...
> anyway please tell me if OPLSS-AA is good for gromacs-dyanmics...
More information about the gromacs.org_gmx-users