Hi,
I have a tpr-files.dat containing 5 tpr files as it:
4.tpr
5.tpr
6.tpr
7.tpr
8.tpr
Also the pullf-files.dat is in accordance with tpr-files.dat.
But when I run g_wham and visualize the histo output, I see only one curve and
not 4 curves which are expected to have appropriate overlaps! Would you please
let me know how come? Is it usual to get one curve from each histo.xvg?
Thanks for your suggestions. I appreciate you in advance.
Sincerely,
Shima
________________________________
From: Justin Lemkul <jalem...@vt.edu>
To: Discussion list for GROMACS users <gmx-users@gromacs.org>
Sent: Thursday, August 8, 2013 11:08 PM
Subject: Re: [gmx-users] g_WHAM
On 8/8/13 2:37 PM, Shima Arasteh wrote:
> g_wham -it tpr-files.dat -if pullf-files.dat -o -hist -unit kCalvv
>
> It's the error what get;
> File input/output error:
> tpr-files.dat
>
Then a file named "tpr-files.dat" does not exist in the working directory.
Check for typos and the existence of the file.
-Justin
>
>
> Sincerely,
> Shima
>
>
> ----- Original Message -----
> From: Justin Lemkul <jalem...@vt.edu>
> To: Shima Arasteh <shima_arasteh2...@yahoo.com>; Discussion list for GROMACS
> users <gmx-users@gromacs.org>
> Cc:
> Sent: Thursday, August 8, 2013 10:45 PM
> Subject: Re: [gmx-users] g_WHAM
>
>
>
> On 8/8/13 2:13 PM, Shima Arasteh wrote:
>> Hi,
>>
>> Would you please let me know if it is possible to get just the first 2
>> histograms of total 24 histograms by running g_WHAM?
>> I mean the tpr-files.dat contains only 2 .tpr files of umbrella sampling
>> simulations and not the all.
>>
>> I ran such dat file, but doesn't work and gives me an error of no input file.
>
> The exact error, copied and pasted from the terminal, is more useful.
>
>> g_wham -it tpr-files.dat -if pullf-files.dat -o -hist -unit kCal
>>
>
> As long as pullf-files.dat and tpr-files.dat both specify the same number of
> input files and the .tpr and .xvg files therein match, there should be no
> problem.
>
> -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
jalem...@outerbanks.umaryland.edu | (410) 706-7441
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