adriana at ms.fci.unibo.it
Tue Feb 21 09:48:23 CET 2006
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.
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...
please, help me...
dipartimento di Chimica Fisica ed Inorganica,
Facolta' di Chimica Industriale
Universita' di Bologna
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