On Mon, 2014-04-21 at 13:42 -0400, Geoffrey Gray wrote:
> Thanks, Jason! One more quick question. The data output file specified by
> monitor_file. Does that correspond to the reweighed free energies or simply
> the biasing energy added to each region of the reaction coordinate? i.e.
> can I extract the free energy from this output file? I appreciate your help.
I have no idea (I've never run simulations with the NCSU functionality
before, nor have I had occasion to debug the relevant code). Someone
else that monitors this list may know, but I would not count on it.
Good luck,
Jason
--
Jason M. Swails
BioMaPS,
Rutgers University
Postdoctoral Researcher
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Mon Apr 21 2014 - 11:00:03 PDT
