[gmx-users] inconsistency in obtained temperature values by traj and g_energy tools
nasiri1355 at gmail.com
Fri Jul 11 01:09:14 CEST 2014
1- Estimation of T for different sub-systems say phases of gas, interface
Can be obtained with g_energy?
2- My trajectory is not constrain one as it has been recorded using
I need to estimate T with converted trajectory (reaxff---->gro).
On Thu, Jul 10, 2014 at 11:45 PM, Justin Lemkul <jalemkul at 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 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
> jalemkul at outerbanks.umaryland.edu | (410) 706-7441
> 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-request at gromacs.org.
More information about the gromacs.org_gmx-users