[gmx-users] acetonitrile from amber to gromacs

J. Rui Rodrigues joaquim.rodrigues at estg.ipleiria.pt
Wed May 19 18:59:35 CEST 2010


You could use acpype, although you will need to push more than one button :-)

Rui Rodrigues

On Wed, 19 May 2010 18:15:29 +0200, vedat durmaz wrote
> hi all together,
> this week i'm trying to do some simulations with acetonitrile (AN) as a
> solvent and using ffamber99 as force field. on this website
> http://www.pharmacy.manchester.ac.uk/bryce/amber#box
> i found a gorgeous little box containing a pretty number of 6-site
> modeled AN molecules, represented by 3 files:
> ch3cn_210.pdb
> frcmod.ch3cn
> prep.ch3cn
> does anyone have an idea, how to generate .gro/.itp files out of these
> amber files, preferably by pushing a single button of some proper tool??
> i'ld be the happiest guy in world if someone told me the trick!
> regards,
> vedat
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