[gmx-users] hydrocarbons simulation
saly.jackson12 at gmail.com
Thu Apr 9 13:36:07 CEST 2015
Hope you are fine.
To define an alkane molecule such as hexane I have defined its bonds,
angles and cdihedrales according to amber forcefield. for non-bonded
interactions I also have defined LJ and Columbic pair potentials.
I am wondering if we need to consider special bonds for alkanes such as
n-hexane and n-decane?
Thanks a lot for your attention,
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