[gmx-users] adding new residue (MSE) in topology database

anwar at cdfd.org.in anwar at cdfd.org.in
Thu Jun 15 15:05:20 CEST 2006


hello,
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.
   thanks in advance
Anwar
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