[gmx-users] TIP4P and cg ?
whguo at midway.uchicago.edu
Wed Feb 18 00:59:01 CET 2004
Does anyone have a "flexible" type of tip4p.itp that I can use for
conjugate gradient minimization?
My system is a solvated (TIP4P) peptide in opls force field. Using cg to
minimize requires the system completely free of constraints. If I use
"define = -DFLEXIBLE" it will point to the flexible spc water, which has
different number of particles with tip4p and "grompp" won't work.
Will the minimization work fine if I just remove the "exclusions" part
from the tip4p itp file?
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