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.
-----------------------------------------------------
--
gmx-users mailing list gmx-users@gromacs.org
http://lists.gromacs.org/mailman/listinfo/gmx-users
Please search the archive at
http://www.gromacs.org/Support/Mailing_Lists/Search before posting!
Please don't post (un)subscribe requests to the list. Use the
www interface or send it to gmx-users-requ...@gromacs.org.
Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
