I am running simulated annealing calculations with NMR restraints using sander in Amber14 and have discovered that if the restraint energy is 0 then the line starting with "EAMBER (non-restraint) =" is not included in the output. I was wondering if this was intentional? The absence of the line results in the violation summary script "sviol" including incorrect values in its summary tables. If there is a reason to not include the line I can work with that and modify "sviol" to calculate the value for EAMBER (non-restraint) but it would be easier if the value was already there.
Brendan M. Duggan, PhD
NMR Facility Director and Associate Project Scientist
Skaggs School of Pharmacy and Pharmaceutical Sciences
University of California at San Diego
9500 Gilman Drive, MC 0684
La Jolla CA 92093
office phone: (858) 534-8763
lab phone: (858) 822-7826
cell phone: (858) 692-2298
email: bmduggan.ucsd.edu
http://sopnmr.ucsd.edu
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Wed Jun 18 2014 - 11:30:04 PDT
