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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