[gmx-users] PRODRG topology server problem!

Alexandre Suman de Araujo asaraujo at if.sc.usp.br
Tue Sep 24 15:50:15 CEST 2002

I've found then too, but I didn't try anyone. I'm thinking to use that one
present in the follow paper:

Yoshinori Hirata; Journal of Physical Chemistry A; 106; 2187-2191; 2002

Where there are the acetonitrile parameters(LJ and Charge) used in a dynamic
performed with Gromacs.

Alexandre Suman de Araujo
IFSC - USP - São Carlos
UIN: 6194055
----- Original Message -----
From: "Christoph Freudenberger" <christoph.freudenberger at chemie.uni-ulm.de>
To: <gmx-users at gromacs.org>
Sent: Tuesday, September 24, 2002 3:32 AM
Subject: Re: [gmx-users] PRODRG topology server problem!

> Hi Alexandre,
> > the PDB file of it in PRODRG. The result was good, but the charges
> > was not. Then I searched for pappers with the parameters for
> > and I found it(sigma, epsilon and charges). I think this way is the best
> > one.
> I also just searched for a forcefield for acetonitrile and found a
> couple of those.
> So which one do you use/recommend?
> best regards
> --
> Christoph Freudenberger
> Abt. Organische Chemie I AK Siehl - Uni Ulm -Tel: ++49-731-502-2785
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