[gmx-users] Monte Carlo MD & PRODRG
mhuhtala at abo.fi
Mon Sep 9 16:17:31 CEST 2002
John Kerrigan writes:
> Might I also caution you about the results from PRODRG. Be careful to
> check the atom types and charges. Especially the charges/charge groups.
> PRODRG often misses entire charge groups.
Amen. I just ran a couple of 4 ns simulations and then realized that
the chlorine atom in my PRODRG-generated ligand topology had no charge
at all. I did check and edit the topology manually, but managed to
miss the chlorine.
More information about the gromacs.org_gmx-users