On Wed, May 16, 2007 at 05:16:49PM -0700, David Mobley wrote:
So what you really need to do, once you have worked out which forcfield
you are going to use, go back to the documentation / papers for that
particular forcefield, see how they generated the parameters, then use
that same procedure
Dear all
I'm trying to assemble a topology entry for S-nitrosocysteine.
Searching through the examples in the PDB revealed quite a spread of
bond lengths and angles - the N=O bond ranges from 1.2 to 1.47A, for
example.
To get more rigorously derived figures, and to calculate charges, I
thought
To get more rigorously derived figures, and to calculate
charges, I thought of using MOPAC http://www.openmopac.net/index.html
I imagine that the bond lengths and angles from MOPAC will be
reliable. My question is really how compatible the charges
are with the GROMACS topologies? Would
So what you really need to do, once you have worked out which forcfield
you are going to use, go back to the documentation / papers for that
particular forcefield, see how they generated the parameters, then use
that same procedure for the new parameters / molecules you want to
generated.
4 matches
Mail list logo