[gmx-users] FEP Calculation problem on GMX 4.5.1
brandao.marcelo at gmail.com
Wed Oct 20 21:22:06 CEST 2010
I am new to this list, probably someone has have the same problem I
am facing now with the use of Gromacs to calculate FEP (Free energy
I've followed the gromacs tutorial for Free energy Calculation
available at http://www.dillgroup.ucsf.edu/group/wiki/index.php/Free_Energy:_Tutorial,
for lambda value ranging from 0 to 1 in 11 independent job for
each lambda value.
Unfortunately, the* dVpot/dlambda dEkin/dlambda dG/dl constr* values
in the *.log are
continuously coming zero.
I Can use g_analyse, g_lie and g_energy but all results in zero.
Does anyone has any idea on what is going on? Is there any tutorial
for free energy calculation for Gromacs 4.5.1?
Any help will be highly appreciated.
My best regards
Marcelo Mendes Brandão
Laboratório de Biologia Molecular de Plantas - ESALQ/USP
Tel: (+55) 19 3429 4442
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