Hi all!
I'm having some difficulties getting the trajectories and energetics
to agree for quite a simple simulation (see my previous posts:
http://lists.gromacs.org/pipermail/gmx-users/2009-September/044793.html on the
users' list, which got no response, and
http://lists.gromacs.org/pipermail/gmx-developers/2009-September/003636.html
on the developers' list). The complete details of my procedure are
given in the latter.
I'd like to get some help reading the GROMACS source code (in C, for
instance), so that I may better understand how the energy calculations
are done.
Specifically, I'd like to know in what lines of which files is the
energy calculated.
Additionally, I may want to add a few printout lines of my own to the
source code and be able to compile it -- in order to be able to
conduct my own inquiries.
I'm not sure how one becomes a GROMACS source contributor or
developer, but so far I've been having a tough time getting help with
the (open) source code.
Any and all help would be greatly appreciated!
--
Inon Sharony
ינון שרוני
+972(3)6407634
atto.TAU.ac.IL/~inonshar
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