Re: [gmx-users] acetonitrile from amber to gromacs

thanks to all so far @anthony i have amberTools, but not the amber MD package. is that enough for my purpose? @rui acpypi -i ch3cn_210.pdb says: "cannot find template for residue C3N in our library". and indeed, there's no residue C3N in my ffamber99sb.rtp file (and i don't know, how to use it

Re: [gmx-users] acetonitrile from amber to gromacs

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 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

Re: [gmx-users] acetonitrile from amber to gromacs

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 > solve