From: Ilya Chorny (ichorny_at_gmail.com)
Date: Wed Nov 14 2007 - 11:18:04 CST
Because I want to use OPLS for my protein.
On Nov 14, 2007 9:12 AM, Himanshu Khandelia <hkhandel_at_memphys.sdu.dk> wrote:
> I meant that I did not know if it was a good idea to mix OPLS charges with
> CHARMM dihedrals. Is there any particular reason you are not using CHARMM
> charges ?
>
>
> ----------------------------
> Himanshu Khandelia, PhD (Chemical Engineering),
> Research Assistant Professor (Postdoc),
> MEMPHYS, Center for BioMembrane Physics: www.memphys.sdu.dk
> University of Southern Denmark (SDU)
> Campusvej 55, Odense M 5230, Denmark
> Phone: +45 6550 3510, +45 2398 7972
> Fax: +45 6550 4048
> email: hkhandel_at_memphys.sdu.dk,
> hkhandelia_at_gmail.com
> WWW: www.memphys.sdu.dk/~hkhandel
> -----------------------------
>
>
>
>
> On Wed, 14 Nov 2007, Ilya Chorny wrote:
>
> > The OPLS_AA forcefield has been ported to NAMD, just not the lipid forcefield.
> >
> > Ilya
> >
> >
> > On Nov 14, 2007 12:36 AM, Himanshu Khandelia <hkhandel_at_memphys.sdu.dk> wrote:
> > > Although it has been done for lipid-bilayer simulations in GROMACS, mixing
> > > and matching of force fields is generally a bad idea, no ?
> > >
> > >
> > > ----------------------------
> > > Himanshu Khandelia, PhD (Chemical Engineering),
> > > Research Assistant Professor (Postdoc),
> > > MEMPHYS, Center for BioMembrane Physics: www.memphys.sdu.dk
> > > University of Southern Denmark (SDU)
> > > Campusvej 55, Odense M 5230, Denmark
> > > Phone: +45 6550 3510, +45 2398 7972
> > > Fax: +45 6550 4048
> > > email: hkhandel_at_memphys.sdu.dk,
> > > hkhandelia_at_gmail.com
> > > WWW: www.memphys.sdu.dk/~hkhandel
> > > -----------------------------
> > >
> > >
> > >
> > >
> > > On Tue, 13 Nov 2007, Ilya Chorny wrote:
> > >
> > > > Anybody convert the OPLS united atom Lipid topology/potential to NAMD?
> > > > I am considering doing that. I will use the OPLS charges with the
> > > > Charmm dihedrals. Anyone see any problems with that approach. Also, I
> > > > noticed that that in the Charmm topology the angles are not explicitly
> > > > defined. Why is that?
> > > >
> > > > Thanks,
> > > >
> > > > Ilya
> > > >
> > > > --
> > > > Ilya Chorny Ph.D.
> > > >
> > > >
> > >
> >
> >
> >
> > --
> > Ilya Chorny Ph.D.
> >
> >
>
-- Ilya Chorny Ph.D.
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