Because 1- Estimation of T for different sub-systems say phases of gas, interface and liquid. Can be obtained with g_energy?
2- My trajectory is not constrain one as it has been recorded using reactive FF. I need to estimate T with converted trajectory (reaxff---->gro). Rasoul On Thu, Jul 10, 2014 at 11:45 PM, Justin Lemkul <jalem...@vt.edu> wrote: > > > On 7/10/14, 12:58 PM, Rasoul Nasiri wrote: > >> Is there any other (not g_energy) tools in GROMACS to estimate T properly? >> >> > Why is there a need for that when it's one of the normal functions of > g_energy? The values produced from the .edr file are the most accurate > that you can get because it stores energy history, so it is representative > of all MD steps, unlike most other output. > > > -Justin > > -- > ================================================== > > Justin A. Lemkul, Ph.D. > Ruth L. Kirschstein NRSA 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 > 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 gmx-users-requ...@gromacs.org. > -- 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 gmx-users-requ...@gromacs.org.