[gmx-users] DNA adduct simulation: grompp error
Mark.Abraham at anu.edu.au
Wed Feb 20 22:16:41 CET 2008
Nathalie Geneste wrote:
> Dear users,
> I have some problems to launch a simulation with my molecular system
> including 2 strands DNA + benzo[a]pyrene adduct.
> After some trials with default gromacs force fields, I downloaded
> I have 2 problems:
> 1) my benzo[a]pyrene adduct is not recognized by ffamber99. Could you
> propose me a force field compatible with my system ?
None of them, probably. You are very likely to have to parameterize your
adduct. This is not trivial. See
More information about the gromacs.org_gmx-users