[gmx-users] g_bar Fatal error: There is no proper lambda legend
jalemkul at vt.edu
Mon Jan 21 13:33:38 CET 2013
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 A. Lemkul, Ph.D.
Department of Biochemistry
jalemkul[at]vt.edu | (540) 231-9080
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