[gmx-users] grompy and how to call energy routine

Gianluca Interlandi gianluca at u.washington.edu
Sat Aug 31 19:59:33 CEST 2013


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.



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 gianluca at u.washington.edu
                     +1 (206) 685 4435

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

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