[gmx-users] g_wham 4..0.x input file: tpr-files.dat ?

[Justin A. Lemkul]

Y.C. Huang wrote:
> Hello everyone:
> 
> I have a question about the g_wham version 4.0.x.
> After I tried to do umbrella sampling by using mdrun 4.0.x, I had these
> files:
> 
> pullf.xvg pullx.xvg umbrella_test.err umbrella_test.tpr umbrella_test.gro
> umbrella_test.trr umbrella_test.edr umbrella_test.log umbrella_test_prev.cpt
> umbrella_test.cpt
> 
> In order to get the energy profile, I use this command
> 
> g_wham -ix pullx.xvg -it umbrella_test.tpr -o profile.xvg -hist histo.xvg
> or
> g_wham -if pullf.xvg -it umbrella_test.tpr -o profile.xvg -hist histo.xvg
> 
> 
> But I saw the error message:
> 
> File input/output error:
> umbrella_test.tpr.dat
> 
> Did I missing something? Please help me.
> 

Read g_wham -h for the file types needed as input.

-Justin

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-- 
========================================

Justin A. Lemkul
Graduate Research Assistant
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

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