[gmx-users] Non-planar phenyl rings and non-linear triple bonds

[Bamidele Adisa]

Hi,
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 
quantum mechanical
energy minimizations.
thanks
dele

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Bamidele Adisa
Dept of Chemical Engineering
Clemson University
Clemson, SC 29634-0909
864-654-0586
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