[gmx-users] ffamber_chcl3.gro

[Justin A. Lemkul]

Quoting Mauro Puppett <esagono at hotmail.com>:

>
> So this means that for me it's impossible to run the simulation of a phenol
> in a box of chloroform with ffamber99?

No, it just means that you need to derive the parameters for these molecules
yourself according to the methods used in deriving the initial force fields.

-Justin

>
> > Date: Tue, 4 Dec 2007 12:01:01 -0500
> > From: jalemkul at vt.edu
> > To: gmx-users at gromacs.org
> > Subject: RE: [gmx-users] ffamber_chcl3.gro
> >
> > Quoting Mauro Puppett <esagono at hotmail.com>:
> >
> > >
> > > Hi all,
> > > I have to run a simulation in a box of chloroform.
> > > I've found a chcl3.itp and a chcl3_box.gro files but I'm using ffamber99
> > > forcefield.
> > > Is it possible to modify someway the two files above? Where can I find
> the
> > > informations to do that?
> >
> > http://wiki.gromacs.org/index.php/Parameterization
> >
> > > Thanks in advance
> > >
> > >
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> >
> > ========================================
> >
> > Justin A. Lemkul
> > Graduate Research Assistant
> > Department of Biochemistry
> > Virginia Tech
> > Blacksburg, VA
> > jalemkul at vt.edu | (540) 231-9080
> > http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin/
> >
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========================================

Justin A. Lemkul
Graduate Research Assistant
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul at vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin/

========================================