[gmx-users] RF0 and g_energy

Williams Ernesto Miranda Delgado wmiranda at fbio.uh.cu
Fri Nov 15 22:25:05 CET 2013


Hello
I made a rerun on a MD simulation using Reaction-Field-zero for
electrostatics. When I analyze the *.edr file with g_energy, there appears
Coul-SR and Coul-14. How can I get the Coulomb long range term? This is
very important for making LIE calculations.
I used AMBER99SB FF and
rlist = 1.2
rcoul = 0.9
coultype = Reaction-Field-zero
vdw = cut-off
rvdw = 1.4
Are these parameters ok?
Thank you
Williams





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