Hello again,
I am still trying to run gibbs on my enzyme to get free energies for a
proton transfer.
I edited, saved the perturb and non-pertub parameters, did some minimisation
to get rid of bad contacts, also did some equilibration.
(Since my system has near 40000 atoms, I had to recompile gibbs with a
bigger parameter in gib.f file)
And finally started gibbs.
My problem now is that gibbs gives me huuuuge electrostatic energies, all
throughout the simulation. I don't know where I have gone wrong since all
the previous steps seem to have succeeded.
I am also not sure of the validity of my simulation.
Is there a way to trace down where I did wrong?
Thank you
sara
Sara Nunez
Theoretical & Computational Chemistry Group
University of Manchester
Manchester, M13 9PL
United Kingdom
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Received on Wed Aug 28 2002 - 12:52:56 PDT
