[gmx-developers] Writing energies from edsam tool

Oliver Lange olange at gwdg.de
Mon Mar 29 21:21:16 CEST 2004


i am currently coding conformational flooding into gromacs-3.2.1. I basically hooked it 
into the edsam code since most of the functionality needed for flooding is already
The routine force() calls do_flood() where i compute flooding energies and flooding 
forces. The forces are added to the other forces so that the MD result is changed 
The question is now, how can i elegantly write out the flooding energies in the ener.edr 
files. To make things complicated the number of entries will vary. The number is known 
after do_md() called init_edsam() which will initialise the flooding subparts and most 
importantely read the flooding configuration file.

The question is now, can do_flood() call some kind of 'store_energie()' subroutine of 
gromacs to write the energies or should i call somewhere in the mdrun code (where?) a 
routine get_flooding_energies() which will deliver the energies.
I would prefer the first possibility, because than i can keep the flooding implementation 
largely seperated from the standard gromacs md implementation. The confinement of my 
additions to edsam.c would increase the maintainability.


Oliver Lange
MPI for biophysical Chemistry
olange at gwdg.de
Fax: +495512012302
Tel: +495512012305

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