Hi,Zhou Bo Please take some time to get to know what's 1-4 interaction, and what is torsion.
In simple words, they are of two types: 1-4 belonging to non-bonded interaction; torsion is bonded interaction. So in nature, they are not conflicting each other; The reason why we isolate the definition of 1-4 interaction out of nonbonded interaction is that, non-bonded interaction exist for every pair of atoms, but for atoms inside one molecule, we will zero (or "exclude") the interaction between adjacent atoms and 1-3 neighour, and also scaled down 1-4 neighbour interaction to avoid crashing because they are usually in close distance due to linkage. So leave the 1-4 interaction and if your forcefield doesn't have torsion, don't put that in. That's how simple the issue it is if you can sort things right. On 11/22/2007 8:55 AM, Mark Abraham wrote: > Bo Zhou wrote: > >> Thanks, Mark. Can you tell me any more in detail? >> > > No, because I don't know. However I know where to find out, and I > pointed you there. > > >> 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. >> > > 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 > > > _______________________________________________ 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
