[gmx-users] Monte Carlo MD & PRODRG

Mikko Huhtala 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 mailing list