[gmx-users] acetonitrile from amber to gromacs

[J. Rui Rodrigues]

Hi,

You could use acpype, although you will need to push more than one button :-)
http://code.google.com/p/acpype/

Cheers,
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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