Hello Everyone,
I am wondering about the energy function in xmin/mme/md functions in NAB.
On printing the details I could not see the terms like Ebond, Edihedral
and Eangles/torsions. Here is the breakdown of the individual terms by
using e_debug = 1.
eff.c(2491) enb14 --> 163.349
eff.c(2492) eel14 --> -2297.386
eff.c(2525) enb --> -356.142
eff.c(2526) eel --> 2159.422
eff.c(2527) e_gb --> -4682.965
eff.c(2528) esurf --> 0.000
eff.c(2529) evdwnp --> 0.000
Are these (Ebond, Edihedral and Eangles/torsions) evaluated in some other
term (?) or not calculated at all ?
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Received on Mon Jan 18 2010 - 02:30:02 PST
