sanaz_dr_m at yahoo.com
Sun Nov 9 16:37:05 CET 2014
Dear Justin Lemkul,
I want to know about kinds of lipid bilayers(POPC,DMPC,POPE,POPG,DOPC,DPPC................) and their location in the nature,where are these lipids in human body?which kind of these lipid are for fungi?
On Wednesday, November 5, 2014 12:56 AM, Justin Lemkul <jalemkul at vt.edu> wrote:
On 11/4/14 2:55 PM, asasa qsqs wrote:
> Dear Justin Lemkul,
> Is the position restrain very important for NVT and NPT steps? I have an ionic liquid that made of 2 fragment, cation and anion, but cation fragment didn't restrain at the NVT and NPT steps. I did production posre.itp for cation and anion .gro file and included to topology file but just anion was restrained,what must i do?
The fact that you attempted to restrain a molecule and it was not restrained is
a product of either (1) incorrect define keyword in the .mdp or (2) topology
construction problem. If you want to restrain the molecule, you need to figure
out which item failed.
As to whether or not you need restraints, I'd say probably not in this case.
For a small molecule that comprises part of the solution, restraints don't serve
much of a purpose. For something larger, like a protein, restraints serve to
avoid initial "kicks" from random velocities that may distort the structure.
For a small molecule, the need for restraints is probably minimal.
Justin A. Lemkul, Ph.D.
Ruth L. Kirschstein NRSA Postdoctoral Fellow
Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 629
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201
jalemkul at outerbanks.umaryland.edu | (410) 706-7441
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