[gmx-users] Free energy - FEP

Alex alexanderwien2k at gmail.com
Mon Oct 17 18:06:44 CEST 2016


Dear gromacs user,

What I have already done in Free energy simulation was to use the output
configuration of the last lambada windows as input configuration
(lambada_n.gro) for the new lambada windows and so on, which this make
simulation so time demanding as one lambada should start after the other
one. However, I was wondering if it is possible(Meaningful) to simulate
each windows associated with each lambda in FEP, completely independent to
each other, so that all the windows could start simultaneously and then
much more time would be saved?

Thanks,
Regards,
Alex


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