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

Mark Abraham Mark.Abraham at anu.edu.au
Wed Nov 12 04:55:57 CET 2008

Jinyao Wang wrote:
> gmx-users,
> 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.

As always, the manual is your best friend. Look for "constraints".


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