[gmx-users] Free Energy Calculation: dVpot/dlambda is always zero
reach.anirban.ghosh at gmail.com
Sat Nov 27 08:38:41 CET 2010
Thanks a lot for the reply.
Yes, I am using GROAMCS 4.5 and my system consists of two chains of two
proteins, a substrate and an inhibitor solvated in water. So can you please
tell me what should be the values for:
couple-moltypecouple-lambda0couple-intramolThanks a lot again.
On Sat, Nov 27, 2010 at 9:15 AM, Justin A. Lemkul <jalemkul at vt.edu> wrote:
> Anirban Ghosh wrote:
>> Hi ALL,
>> I am trying to run free energy calculation and for that in the md.mdp file
>> I am keeping the following option:
>> ; Free energy control stuff
>> free_energy = yes
>> init_lambda = 0.0
>> delta_lambda = 0
>> sc_alpha =0.5
>> sc-power =1.0
>> sc-sigma = 0.3
>> But still I find that in my log file the values for dVpot/dlambda is
>> always coming to be zero.
>> What I am doing wrong?
>> Any suggestion is welcome. Thanks a lot in advance.
> You haven't indicated your Gromacs version, but assuming you're using
> something in the 4.x series, you're not specifying the necessary parameters
> to do any sort of transformation, particularly couple_lambda0 and
> couple_lambda1. If left at their default values (vdw-q), nothing gets
> Justin A. Lemkul
> Ph.D. Candidate
> ICTAS Doctoral Scholar
> MILES-IGERT Trainee
> Department of Biochemistry
> Virginia Tech
> Blacksburg, VA
> jalemkul[at]vt.edu | (540) 231-9080
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