[gmx-users] parameters for increased repulsion

Giorgos Karvounis gk237 at cam.ac.uk
Thu Aug 29 18:03:13 CEST 2002


i am trying to set the force field parameters to reproduce a
L-enkephalin simulation (David van der Spoel et al 1996).
First of all, it is mentioned that explicit hydrogens are used for the
polar and aromatic parts but not for the aliphatic. I would imagine that
using ffgmx2 will do the trick.
Secondly (and most important) , in order to achieve increased repulsion
between water oxygen and carbon, i need a parameter set referred as SW
by Daura et al , 1996.
Because i am an inexperienced user, do i have to change those non-bonded
interaction parameters myself, or are they somehow implemented?



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