[gmx-users] Run NVT equilibrium

Vy Phan phanvy120690 at gmail.com
Sun May 24 08:10:19 CEST 2015


Thank a lot for your clearly explanation.

Tuong Vy

2015-05-24 0:28 GMT+09:00 Justin Lemkul <jalemkul at vt.edu>:

>
>
> On 5/23/15 10:40 AM, Vy Phan wrote:
>
>> Dear all,
>> I wonder why , on some tutorial, running NVT equilibrium we need only the
>> em.gro (the final coordinate of energy minimization step) . why do we not
>> need em.edr ?
>>
>>
> Because there's no information in the .edr file that is needed to start
> NVT after EM.  You only need the minimized coordinates at that point.
>
> -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
>
> jalemkul at 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-request at gromacs.org.
>


More information about the gromacs.org_gmx-users mailing list