Thanks for looking into that. I wonder whether routines of libmd.so can be
called directly from a python script just like grompy calles routines from
libmdrun.so
I wonder if I can find more documentation about this topic.
There is a python wrapper for gromacs functions here:
http://sbcb.bioch.ox.ac.uk/users/oliver/software/GromacsWrapper/html/
and a thread in the developers discussion:
http://lists.gromacs.org/pipermail/gmx-developers/2009-March/003179.html
Gianluca
On Sat, 31 Aug 2013, Justin Lemkul wrote:
On 8/31/13 3:11 PM, Justin Lemkul wrote:
On 8/31/13 3:04 PM, Gianluca Interlandi wrote:
I complied gromacs 4.6.3 with -DBUILD_SHARED_LIBS=ON. The only libraries
that I
find are:
libmd.so libgmxana.so libgmxpreprocess.so libgmx.so
which are also produced without specifying -DBUILD_SHARED_LIBS=ON There is
no
library called libmdrun.so like the one used in grompy. Could it be that
libmdrun.so is replaced by libmd.so in version 4.6.3? Does the command
mdrun
call libmd.so?
I have never heard of anything called "libmdrun.so" and I do not see one in
any
of my current installations - 4.0.7, 4.5.5, or 4.6.3. The mdrun command
should
be linked against libmd.so; you can check with ldd.
A quick look through the GromPy documentation suggests that libmdrun.so is
something that GromPy creates through one of its scripts. Having never used
GromPy, that's the best I can offer.
-Justin
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Justin A. Lemkul, Ph.D.
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