Thanks Justin > > > On 7/16/13 4:30 AM, pooja_gu...@nccs.res.in wrote: >> Hi gmx users >> >> I took a natural protein fold and unfolded with simulated annealing >> molecular dynamics (SAMD). Now I have folded and unfolded structure. I >> want to calculate statistically entropy difference of the two system. >> >> Can we do with gromacs??? >> what is the correct protocol ?? >> > > g_anaeig allows for the calculation of entropy based on the quasiharmonic > approach. > > -Justin > > -- > ================================================== > > Justin A. Lemkul, Ph.D. > Postdoctoral Fellow > > Department of Pharmaceutical Sciences > School of Pharmacy > Health Sciences Facility II, Room 601 > University of Maryland, Baltimore > 20 Penn St. > Baltimore, MD 21201 > > jalem...@outerbanks.umaryland.edu | (410) 706-7441 > > ================================================== > -- > gmx-users mailing list gmx-users@gromacs.org > http://lists.gromacs.org/mailman/listinfo/gmx-users > * Please search the archive at > http://www.gromacs.org/Support/Mailing_Lists/Search before posting! > * Please don't post (un)subscribe requests to the list. Use the > www interface or send it to gmx-users-requ...@gromacs.org. > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists >
-- Pooja Gupta, Ph.D. DBT-RA, Lab of Structural Biology National Centre for Cell Science NCCS Complex,University of Pune Campus Ganeshkhind, Pune 411007 India Email: pooja_gu...@nccs.res.in/ poojagupta....@gmail.com Phone: +91-20-25708158 -- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! * Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
