Dear Charles and xplor-nih users,
I am now trying to use GB model in my ensemble-based calculations.
While, I don't known how to set up some GB parameters (e.g. EPS, WEPS,
offset in 'gborn.inp') using python interface, the
protocol.initNBond() function do not have options for GB parameters.
so I wonder if there are some special python functions in xplor-nih to
set GB parameters?
Besides, is it possible to use a hybrid script (set all other
parameters using python functions and then set up GB parameters using
xplor command) to start an ensemble-based calculation?
Thanks!
YunLin
