[gmx-users] how to write .top file for a rigid molecule

Jinyao Wang wangjy at ciac.jl.cn
Wed Nov 12 04:25:48 CET 2008

I am goning to carry out a rigid system system simulation for Benzaldehyde. Atom charges,Bonds and Angles come from Gaussion03 computation.  LJ interaction parameters come from oplsaa forcefield. I don't know how to deal with rigid molecules in gromacs. So I couldnot know how to write the .top file for the rigid Benzaldehyde. If you could give me some suggest, It is appreciated.


        Jinyao Wang
        wangjy at ciac.jl.cn

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