Re: [gmx-users] OPLS for group -N=CH2

2011-07-26 Thread Justin A. Lemkul
bh...@udsu.ru wrote: Dear users. Help me. What parametres of force field OPLS it is necessary to be used for group -N=CH2 (imine group) ? Check out the OPLS papers for suitable groups or atom types that are present, and if there's nothing already there, then you'll have to parameterize the

[gmx-users] OPLS for group -N=CH2

2011-07-25 Thread bhf70
Dear users. Help me. What parametres of force field OPLS it is necessary to be used for group -N=CH2 (imine group) ? The best regards, Igor -- gmx-users mailing listgmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org