[gmx-users] Monte Carlo with Gromacs and implicit solvent
Gianluca Interlandi
gianluca at u.washington.edu
Tue Jan 24 02:39:43 CET 2012
Hi!
I would like to use gromacs to perform Monte Carlo simulations in implicit
solvent of a protein near a surface. The protein is treated as a rigid
body whereas the surface is fix.
I see that there are plans to code MC into gromacs:
http://www.gromacs.org/Developer_Zone/Programming_Guide/Monte_Carlo
Is there a preliminary version?
If not, I wonder whether anybody has tried to do MC with gromacs using IMD
and MDDriver:
http://www.baaden.ibpc.fr/projects/mddriver/
Besides this. Is there an easy way to obtain the force field energy of a
system using gromacs? Would I have to run a 0-steps MD and read out the
energy? I know that this would have a big overhead in a MC simulation, but
it might be worth trying.
Thanks,
Gianluca
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Gianluca Interlandi, PhD gianluca at u.washington.edu
+1 (206) 685 4435
http://artemide.bioeng.washington.edu/
Postdoc at the Department of Bioengineering
at the University of Washington, Seattle WA U.S.A.
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