Hello Everyone!
For some reason, I want to print the total potential energy (EP) at a given
time (T) for all atoms present in the structure of the protein being
simulated, i.e., EP(atom no., T).
Q1. Is there any input option which can give this print?
Q2. In case if there is no input option, then where should I write a
"print" statement in the source code?
Q3. Amber prints EPTOT, which is summed over all the atoms. Can anyone
name the subroutine that prints EPTOT? Also the location of the file.
Thanks
Biplab.
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Thu Jul 04 2019 - 02:30:02 PDT
