[gmx-users] Urey bradley term in the sum of energies

[Nicolas SAPAY]

Hello everybody,

I've got an awful doubt on how the Urey-Bradley (UB) term is taken into
account in the potential energy. When an angle has got regular and UB
parameters, how this will appear in the .edr file? The angle energy will
only appear in the UB term only or it will be splitted between Angle and
UB terms? I guess that both parameters are used in the computation but I'm
not sure whether they are added before be printed in the .edr file or not.

Thanks

Nicolas

-- 
[ Nicolas Sapay Ph.D. ]
University of Calgary, Dept. of Biological Sciences
2500 University Dr. NW, Calgary AB, T2N 1N4, Canada
Tel: (403) 220-6869
Fax: (403) 289-9311