On 2011-04-06 01:49:50AM -0500, Mark Abraham wrote: > The standard CHARMM .prm files give an indication of how the parameters > will be used, so it's just a matter of converting units and taking care > of any constants.
Looks like if I use http://lists.gromacs.org/pipermail/gmx-users/2010-September/054302.html for sigma/epsilon, I'll need to divide the converted sigma by 10 now... Looks like for eps1,4 I take the eps1,4 of each atom in the pair, sqrt(charmm(eps1,4i)*charmm(eps1,4j))*4.184 And for the sigma1,4 term I take the sum of the Rmin/2, divide by 2 then convert to sigma per pair. For the dihedrals, it looks like gromacs(phi0) = charmm(delta) and gromacs(cp) = charmm(Kchi)*4.184 And for impropers gromacs(cp) = charmm(Kpsi)*4.184*2 At least those look like the calculations done for the c36ff conversion. Thanks for your help! -- =============================================================== Peter C. Lai | University of Alabama-Birmingham Programmer/Analyst | BEC 257 Genetics, Div. of Research | 1150 10th Avenue South p...@uab.edu | Birmingham AL 35294-4461 (205) 690-0808 | =============================================================== -- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
