Thank for the help after reading a little i was able to make a prep and an fcrmod and load it to tleap
> Date: Sat, 11 Jun 2011 13:58:37 -0400
> From: case.biomaps.rutgers.edu
> To: amber.ambermd.org
> Subject: Re: [AMBER] running a MD with a innert gas
>
> On Fri, Jun 10, 2011, Adrian Roitberg wrote:
>
> > look at the manual and tutorials on how to make an frcmod file.
> >
> > > I want to run an MD of one atom of argon in a box of water, but I've
> > > come up up with a problem Amber does not has parametrized the Argon,
> > > so I cannot make amber recognize the atom to generate the topology
> > > file, I have the Lennard-Jones parameter, but how can I add this new
> > > atom to the amber library?
>
> Just a note that you also need to create a library (or prep) file that will
> describe the "residue" that contains the argon atom. It's easiest to start
> from one of the ions (say in $AMBERHOME/dat/leap/lib/solvents/cmd) and
> copy some existing single atom residue, renaming it to argon.
>
> ...good luck...dac
>
>
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Received on Sat Jun 11 2011 - 11:30:02 PDT
