[gmx-users] acetonitrile from amber to gromacs

[Anthony Cruz Balberdi]

I did it for other solvent. If you have AMBER is very easy to do. Do
you have AMBER?

On Wed, May 19, 2010 at 12:15 PM, vedat durmaz <durmaz at zib.de> 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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