Hi!
I am currently using "mdrun -rerun" in order to get the energy of a system
to be used in a Monte Carlo algortihm. A while ago, I was pointed to
Grompy which should be capable of performing Monte Carlo using gromacs
libraries (my description might not be very accurate here). I have
downloaded grompy from git but I cannot find my way through (sorry, I'm
rusty with python).
Is there a way how I can directly call the gromacs energy routine from
python and/or TCL? "mdrun -rerun" works but it creates overhead because
the conformation has to be written to disk, then read by mdrun which
writes an energy file that needs to be read by g_energy. I would like to
have a library that can be called from my TCL/python script.
I would appreciate any help on this.
Thanks,
Gianluca
PS: According to the roadmap MC should be available in version 5.0 but
until it's released I need to find an alternative :)
-----------------------------------------------------
Gianluca Interlandi, PhD gianl...@u.washington.edu
+1 (206) 685 4435
http://artemide.bioeng.washington.edu/
Research Scientist at the Department of Bioengineering
at the University of Washington, Seattle WA U.S.A.
http://healthynaturalbaby.org
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