Thanks, Mark. Can you tell me any more in detail? I am really somewhat confused about it. I want to cooperate this force field with oplsaa, but it looks strange that there is not any torsion energy at all but can have 1-4 interactions. with " nrexcel=2", Do I still need 1-4 interactions made by the procedure of genning pairs? Thanks very much.
>Bo Zhou wrote: >> Hi all, >> >> >> > >Recently I want to embed a force field (/ Chem. Mater.,/ *17* (23), 5658 > >-5669, 2005) in gmx. In the paper, It is said that the force field > >parameters are consistent with GROMACS. The energy expression has a form > >as follows: >> >> E= E(bond) + E(angle) + E(coulomb) + E(vdW) >> >> >> > >Note that there is no torsion term, I write an itp file manually and use > >nrexcel 2 in my molecule. I am not sure about how to deal with the > >1-4 interactions, because when I include with the opls force field, gmx > >still generates 1-4 interactions. Is it necessary for having 1-4 > >interactions here? If necessary, how to make that force field consistent > >with opls ff ? >You can make it do what you want. See chapters 4 & 5 of the manual. >Mark _______________________________________________ gmx-users mailing list [email protected] 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
