Re: OPLS Lipid topology/potenital for NAMD

From: Himanshu Khandelia (hkhandel_at_memphys.sdu.dk)
Date: Wed Nov 14 2007 - 02:36:07 CST

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.
>
>

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