[gmx-users] adding new residue (MSE) in topology database
Mark.Abraham at anu.edu.au
Thu Jun 15 09:36:05 CEST 2006
anwar at cdfd.org.in wrote:
> I am trying to add Selenomethionine (MSE) residue in to the topology
> database. And I have to calculate the van der waals parameters V(c6)
> and W(c12) as they have to be mentioned in ff???nb.itp, for which I
> have to get the sigma and epsilon values. Where can I find these
> valuse or how can I calculate them.
Find the papers that described the development of the forcefield you are
trying to extend and see how they developed these parameters. Then try
and do something consistent with that.
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