From: Himanshu Khandelia (hkhandel_at_memphys.sdu.dk)
Date: Wed Nov 14 2007 - 11:12:37 CST
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.
>
>
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