[gmx-users] Monte Carlo with Gromacs and implicit solvent

Gianluca Interlandi gianluca at u.washington.edu
Tue Jan 24 02:39:43 CET 2012


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:


Is there a preliminary version?

If not, I wonder whether anybody has tried to do MC with gromacs using IMD 
and 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.



Gianluca Interlandi, PhD gianluca at u.washington.edu
                     +1 (206) 685 4435

Postdoc at the Department of Bioengineering
at the University of Washington, Seattle WA U.S.A.

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