[gmx-users] Monte Carlo MD & PRODRG

[Mikko Huhtala]

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.

Mikko