[gmx-users] modifying source code

Sang-Won Park icocoon1 at gmail.com
Thu Apr 15 04:32:31 CEST 2010

Hello all,
I am trying to modify the source code.
My simulation system consists of several huge modecules disolved in a
liquid. The relative orientation among the huge molecules is not
significant in the system, and I concern structural properties only, not
dynamic properties, in the equilibrium state. I guess it'll take very
long time to equilibrate this because it's a huge system.

So here's an idea. I sum all the forces exerted on a huge molecule and
move the center of mass of it translationally only without rotation, so
I can save the computation time.

To do this, I have to change the source code. So, I read mdrun.c and
several source code files, but I could hardly understand them.
When I used dlpoly, the reference manual helped me a lot understand the
source code. It has explanations on all the variables and subroutines,
but I can't find one for gromacs.

I guess it's hard to answer my question and to make me understand the
source code through email. If there exists such a manual on the source,
please let me know how to get it. 
Thank you in advance.


Sang-Won Park
Ph. D. student
Department of Chemistry
Seoul National University
Seoul, Korea 151-747
Tel: 822-880-4369

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