Dear Gromacs users! I have performed long md run. From the production trajectory by means of
trjconv -f md_.trr -s cam.tpr -dt 10 -e 300 -sep -o ./pdbs/.pdb # extract conformers from first 300 ps each 10ps steps I've extracted 10 conformers in the desired time step Than when I perform MD on each conformer I obtain error (when I loaded in grompp conformer from the initial run I have no such error) Number of degrees of freedom in T-Coupling group rest is 130551.00 Largest charge group radii for Van der Waals: 8.895, 7.586 nm Largest charge group radii for Coulomb: 8.895, 8.474 nm WARNING 1 [file ./mdps/minim.mdp]: The sum of the two largest charge group radii (17.368397) is larger than rlist (1.000000) Finally after minimization of each conformer with the same R_list (with maxwarn 1 flag) and starting new MD on the minimizing conformer I have no such error: Largest charge group radii for Van der Waals: 0.241, 0.237 nm Largest charge group radii for Coulomb: 0.241, 0.237 nm Why this error have occurred (with no minimized conformers) and how it could be fixed correctly ? James -- 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
