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

-----------------------------------------------------
Gianluca Interlandi, PhD gianl...@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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