Hi,
I have a problem with g_bar in 4.6.5
Program g_bar, VERSION 4.6.5
Source code file:
/afs/hpc2n.umu.se/lap/gromacs/4.6.5/src/gromacs-4.6.5/src/tools/gmx_bar.c,
line: 1204
Fatal error:
Could not find a set for foreign lambda = 0.000000
in the files for lambda = 0.000000
We have
lambda_0.00.xvg:
@ s0 legend "dH/d\xl\f{} fep-lambda = 0.0000"
@ s1 legend "\xD\f{}H \xl\f{} to 0.0000"
@ s2 legend "\xD\f{}H \xl\f{} to 0.0250"
lambda_0.025.xvg:
@ s0 legend "dH/d\xl\f{} fep-lambda = 0.0250"
@ s1 legend "\xD\f{}H \xl\f{} to 0.0000"
@ s2 legend "\xD\f{}H \xl\f{} to 0.0250"
@ s3 legend "\xD\f{}H \xl\f{} to 0.0500"
lambda_0.05.xvg
@ s0 legend "dH/d\xl\f{} fep-lambda = 0.0500"
@ s1 legend "\xD\f{}H \xl\f{} to 0.0250"
@ s2 legend "\xD\f{}H \xl\f{} to 0.0500"
And so on.
Any clue?
--
David van der Spoel, Ph.D., Professor of Biology
Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone: +46184714205.
sp...@xray.bmc.uu.se http://folding.bmc.uu.se
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