[gmx-users] Electrostatic Force Monitoring

Justin M. Shorb shorb at wisc.edu
Mon Jun 19 21:51:07 CEST 2006


I am looking to extract the electrostatic force (non-LJ forces) from an 
energy monitoring group. Unfortunately, trying to dig into Gromacs 
source without a map is proving to be quite difficult. Can anyone point 
me in the direction of the subroutines that handle:

- output of the forces
- calculation of the forces
- energy monitoring groups (to monitor the electrostatic force on a 
specific group)

Also, has anyone tried to extend the energy monitoring schematic to 
monitoring any other quantities? The goal here is to get dynamic 
fluctuations in the electrostatic force acting on a bond. Any help 
would be greatly appreciated. Once I find the right part of the code, 
I'm sure I'll be able to get something to work!

Thank you all in advance,


Justin M. Shorb			Phone: (608) 262-0483
Skinner Group				shorb at wisc.edu
University of Wisconsin-Madison,  Department of Chemistry
1101 University Ave., Madison, WI, 53706
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