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". Mark _______________________________________________ gmx-users mailing list gmx-users@gromacs.org http://www.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to [EMAIL PROTECTED] Can't post? Read http://www.gromacs.org/mailing_lists/users.php
