[gmx-users] calculate velocity autocorrelation function

[Mohsen Ramezanpour]

Dear Mahboobeh

I think you just need to use  g_velacc along with -h option after
simulating your system.

Besides you can have a look at manual, required options in mdp file have
been mentioned.
And maybe looking at some articles which have done this before using
Gromacs!

Best
Mohsen


On Wed, Nov 27, 2013 at 5:24 PM, Mahboobeh Eslami <
mahboobeh.eslami at yahoo.com> wrote:

> dear justin
>
>
>
> Do I need a special option in the mdp file.
> thanks a lot
>
>
>
>
> On Wednesday, November 27, 2013 4:40 PM, Justin Lemkul <jalemkul at vt.edu>
> wrote:
>
>
>
>
> On 11/27/13 1:16 AM, Mahboobeh Eslami wrote:
> > hi Dear Gmx Users
> >
> > please help me
> >
> > i want to  calculate velocity autocorrelation function by gromacs but I
> do not know exactly what is needed. Please Help me, please
>
> g_velacc -h
>
> -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
>
> jalemkul at outerbanks.umaryland.edu | (410) 706-7441
>
>
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