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? Many thanks, Mrs. Mahdavi
On Wednesday, November 5, 2014 12:56 AM, Justin Lemkul <[email protected]> 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 -- ================================================== 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 [email protected] | (410) 706-7441 http://mackerell.umaryland.edu/~jalemkul ================================================== -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to [email protected].
