[gmx-users] regarding the free energy calculation of justin tutorial...
jalemkul at vt.edu
Sat Dec 1 13:58:59 CET 2012
On 12/1/12 1:18 AM, rama david wrote:
> Hi gromacs friends,
> I am doing the gromacs tutorial of Justin,
> When I wrote the command
> g_bar -f md*.xvg -o -oi -oh
> I stuck with the reply :
> Program g_bar, VERSION 4.5.5
> Source code file: /build/buildd/gromacs-4.5.5/src/tools/gmx_bar.c, line: 799
> Fatal error:
> Some dhdl files contain only one value (dH/dl), while others
> contain multiple values (dH/dl and/or Delta H), will not proceed
> because of possible inconsistencies.
> For more information and tips for troubleshooting, please check the GROMACS
> website at http://www.gromacs.org/Documentation/Errors
> As per me I followed the all instruction of Tutorials.
> Please give me some suggestion on these issues.
Look at each file in a text editor. It sounds like one or more files has only
one data value, while the others have multiple. I don't know why this would
occur other than perhaps an I/O error during the simulation or if one or more
simulations terminated prematurely.
Justin A. Lemkul, Ph.D.
Department of Biochemistry
jalemkul[at]vt.edu | (540) 231-9080
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