Hi all, I am trying to do a vacuum simulation with distance restrain, first i did an EM without distance restrastraints, later i did 100 ps to stabilized the T at 300 K but i get this in the pdb file ATOM 1 N MET 1 nan nan nan 1.00 0.00 ATOM 2 H1 MET 1 nan nan nan 1.00 0.00 ATOM 3 H2 MET 1 nan nan nan 1.00 0.00 ATOM 4 CA MET 1 nan nan nan 1.00 0.00 ATOM 5 CB MET 1 nan nan nan 1.00 0.00 ATOM 6 CG MET 1 nan nan nan 1.00 0.00 ATOM 7 SD MET 1 nan nan nan 1.00 0.00 ATOM 8 CE MET 1 nan nan nan 1.00 0.00 ATOM 9 C MET 1 nan nan nan 1.00 0.00 ATOM 10 O MET 1 nan nan nan 1.00 0.00 ATOM 11 N THR 2 nan nan nan 1.00 0.00 ATOM 12 H THR 2 nan nan nan 1.00 0.00 ATOM 13 CA THR 2 nan nan nan 1.00 0.00 ATOM 14 CB THR 2 nan nan nan 1.00 0.00 ATOM 15 OG1 THR 2 nan nan nan 1.00 0.00 ATOM 16 HG1 THR 2 nan nan nan 1.00 0.00 ATOM 17 CG2 THR 2 nan nan nan 1.00 0.00
Besides it creates several pdb files call step#b_n#.pdb that seems to contain coordinates of some atoms in each file. Thanks for your help Paula -- 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
