On 1/21/13 7:31 AM, Elena Lilkova wrote:
Dear GROMACS developers,
I was using gmx-4.6.b3 to run a simple FEP simulation for calculating the
solvation free energy of ions in water. The simulations run ok.
However, when I tried to use g_bar with the dhdl.xvg files, I received the
following error:
"There is no proper lambda legend in file 'lambda_0.0/md.xvg', can not
deduce lambda".
Please upgrade to the released version 4.6 and try again. There were several
fixes to the free energy code. If the problem persists, please post again.
File md.xvg is attached.
Attachments are not allowed, FYI.
-Justin
--
========================================
Justin A. Lemkul, Ph.D.
Research Scientist
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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