[gmx-users] g_wham -sym

Shima Arasteh shima_arasteh2001 at yahoo.com
Sat Aug 10 08:59:12 CEST 2013

I defined a new 0.0 position by  -zprof0, and shifted the profile energy to a new 0.0.

# g_wham -it tpr-files.dat -if pullf-files.dat -o -hist -unit kca -zprof0 -1.081898 -sym

But -sym gets me an error:

Fatal error:

Cannot symmetrize profile around z=0 with min=-1.312664 and max=-1.081898

Why does the g_wham tries to still symmetrize the profile around z=0?
Would you please give me any suggestion?


----- Original Message -----
From: Justin Lemkul <jalemkul at vt.edu>
To: Shima Arasteh <shima_arasteh2001 at yahoo.com>; Discussion list for GROMACS users <gmx-users at gromacs.org>
Sent: Friday, August 9, 2013 2:40 PM
Subject: Re: [gmx-users] g_wham -sym

On 8/9/13 5:48 AM, Shima Arasteh wrote:
> Hi,
> I use the
> g_wham -it tpr-files.dat -if pullf-files.dat -o -hist -unit kca -sym
> I' d like to know if it is possible to symmetrize the profile around a non-zero point? forexample z=60?

Use -zprof0.



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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