[gmx-users] OPLSAA parameters

[Berk Hess]

Yes.

Gromos96 is the "inconvenient" force field in this respect (not OPLS).
In all other common biomolecular force fields you only need to change
the atom types, charges and masses.

Berk

> Date: Fri, 21 Nov 2008 18:01:15 +0800
> From: friendli2000 at gmail.com
> To: gmx-users at gromacs.org
> Subject: Re: [gmx-users] OPLSAA parameters
> 
> I mean in mutation free energy calculations.
> 
> for OPLSAA force field we only need to provide the mutated atom types, 
> but not need to change the [bonds], [angle] ...etc. in the topology file?
> Since in Gromos96, the parameters need to be provided for state B.
> 
> thank you
> 
> Qiang
> 
> 
> Berk Hess wrote:
> > Hi,
> >
> > Although optionally having the parameters in the top file
> > might be useful, for mutation studies you don't need this,
> > since you only need to change the atom types,
> > you never have to give the parameters explicitly.
> >
> > Berk
> >
> > > Date: Fri, 21 Nov 2008 16:10:06 +0800
> > > From: friendli2000 at gmail.com
> > > To: gmx-users at gromacs.org
> > > Subject: Re: [gmx-users] OPLSAA parameters
> > >
> > > Thanks Mark.
> > >
> > > Hope the developers can consider to output the parameters into .top 
> > file
> > > explicitly. That would be helpful for mutation calculations at least, I
> > > think.
> > >
> > >
> > >
> > >
> > > Mark Abraham wrote:
> > > > friendli wrote:
> > > >> Hi Mark,
> > > >>
> > > >> the atom types in .top file is opls_???, but the atom types(or
> > > >> "name") in [bondtypes] in ffoplsaabon.itp file is C, H, CT, C_3, etc.
> > > >>
> > > >> So we still need to look up ffoplsaanb.itp to link these two "atom
> > > >> type" (or "name"), right?
> > > >
> > > > OK, whatever... as I said, different force fields have different
> > > > mechanisms.
> > > >
> > > > Mark
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