Random noob question: Should the cp field (field 7) in [ dihedraltypes ] always be positive or can it be negative?
In the CGenFF conversion, the CHARMM dihedral has: OG302 CG2O2 CG321 CG331 -0.1500 1 180.00 ! LIPID methyl proprionate when I convert to gromacs: [ dihedraltypes ] ; i j k l func phi0 cp mult OG302 CG2O2 CG321 CG331 9 180.0 -0.62760 1 ;LIPID methyl prop This is the only instance I have seen of a negative number for the dihedral term, so I wonder what the right way to handle it is... (I suppose I could just run it and see...) -- ================================================================== 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
