Ok here's a minor? problem I'm having with dihedrals. Apparently grompp won't read H-H dihedrals such as:
HGA2 CG321 CG321 HGA2 9 0.00 0.92048 3 ;LIPID alkane HGA2 CG321 CG331 HGA3 9 0.00 0.66944 3 ;PROT rotation barrier in ethane (the lipid equiv would be: HAL2 CTL2 CTL2 HAL2) it only seems to work if I use X CG321 CG321 X but that always seems a bit too broadspectrum... I'm not using heavy H or anything, just a normal pdb2gmx and normal grompp but it complains about the H-H dihedrals as "No default Proper Dih. types"... Any ideas? -- =============================================================== 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
