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Dear CCLers,
I want to simulate an epoxy resin, EPON862, using oplsaa force
field in gromacs. In the molecules, there are -CH2- group which are linked to
two phenyl. In the parameter file of oplsaa force field, I can not find the
suitable atom type for the C atoms. Instead, I had tried the opls_149 (CH3,
toluene) or opls_148(CH2, ethyl benzene), which led to fatal errors. One of
possible solution to my problem can be creating new atom type for -CH2-, but it
is very hard work to optimize the parameters. So, have you happened to
simulate/find such a similar molecule(there are -CH2- group which are linked to
two phenyl) in the format of oplsaa force field? If yes, please kindly give me
the references. Thanks a lot!
yours sincerely,
Chaofu Wu, Dr.
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