[gmx-users] Non-planar phenyl rings and non-linear triple bonds
badisa at CLEMSON.EDU
Tue Jan 27 15:59:00 CET 2004
I'm trying to run an EM (steepest descent) on a pheylacetylene oligomer in
a box of water
using both the OPLS/AA and GROMACS forcefields.
what i observed in both situations is that in the output, the phenyl rings
turn out to be
non-planar while the triple bonds turn out to be non-linear.
could u think of reasons why this is occuring and probably suggest any
solutions to this.
i used the default parameters for both the OPLS and GROMACS.
triple bond parameters used for GROMACS forcefield were obtained from
Dept of Chemical Engineering
Clemson, SC 29634-0909
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