After reading a bit more in the grompy directory, I found that the file
__init__.py loads the necessary libraries, e.g., mdrun.so. This is because
gromacs (they use version 4.0.7) was compiled with the flag
--enable-shared. I am using version 4.6.3 which uses "cmake" instead of
"configure". Is there an equivalent flag for cmake that corresponds to
"--enable-shared"?
Thanks,
Gianluca
On Sat, 31 Aug 2013, Gianluca Interlandi wrote:
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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-----------------------------------------------------
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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