----- Original Message ----- From: Matthew Watkins <[email protected]> Date: Wednesday, March 24, 2010 2:59 Subject: Re: [gmx-users] Using lennard jones and buckingham terms simultaneously To: Discussion list for GROMACS users <[email protected]>
> Hi Gareth, > > as Vitaly suggested tabulated potentials seem to be the only way > to go, it took me a while to get up to speed on the Gromacs way > of doing this, so get in touch if you wish. > > The tables for buck potentials need to include the standard 1/r6 > term whilst what would be the 1/r12 term needs to contain exp(- > Bx.rho), the C6 and C12 coefficients can then be put in a > standard nonbonded section. You'll need a separated table > for each pair of interactions that interact with buckingham > potential. Each pair must be an energy group as well. > > If there is a simpler method I'd love to hear it. There's probably not a simpler method because it's not a widely-used procedure. It shouldn't be used at all unless you have established that the combination of functional forms is effective... Mark -- gmx-users mailing list [email protected] http://lists.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
