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

Dear Jinyao, If you are talking about making the ring rigid and side group rigid, I would suggest adding a bunch of improper dihedrals to keep the molecule rigid. I found without adding the improper dihedrals that molecules that I would expect to be rigid were uncharacteristically confor

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

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

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

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 cou

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

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