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 decoupled.
-Justin
Regards,
Anirban
--
========================================
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
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
========================================
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