[gmx-users] Monte Carlo MD & PRODRG

John Kerrigan kerrigje at UMDNJ.EDU
Mon Sep 9 14:28:44 CEST 2002

tion for GROMACS?  Do I have to somehow
>> generate a PDB or a GRO file format from the final Monte Carlo
>> configuration?  And if so, does anyone know how?
>You need a starting conformation somehow. pdb is fine, most programs can
>write those. Furthermore you need to make a topology. Check the prodrg

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.



John E. Kerrigan, Ph.D.
Department of Pharmacology
University of Medicine and Dentistry of NJ
675 Hoes Lane
Piscataway, NJ 08854

(732) 235-4473  phone
(732) 235-5252  fax


More information about the gromacs.org_gmx-users mailing list