Hi all, I have recently been testing out the new version of Gromacs. To do so I have used files from previous simulations in Gromacs-4.0.7. When feeding the three files (mdp,gro, and top) into grompp, the following note is displayed:
NOTE 3 [file pbc.mdp]: The sum of the two largest charge group radii (0.602793) is larger than rlist (1.500000) - rvdw (1.400000) This note did not occur in the previous version and it has led to me to ask some questions. 1) I had previously hydrocarbon chains (6-7 carbons long) assigned to individual charge groups, and never any note. Does this mean that my previous simulations have artefacts? (all charge groups have zero net charge) 2) If I am happy with the values of rlist and rvdw, will it not be pretty difficult to assign a charge group with radius < 0.1nm? Many Thanks Gavin -- gmx-users mailing list [email protected] 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 [email protected]. Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
