[gmx-users] g_wham -sym

[Shima Arasteh]

Thanks,
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?

 
Sincerely,
Shima


----- 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>
Cc: 
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

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Justin A. Lemkul, Ph.D.
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