Thanks for all the replies about my question! Justin: you might be right. I continued a simulation after manual re-assembling two objects from two simulations. For one object, part of the molecule split accross PBC. I combine this object with the other one.
Is there any way to solve this to avoid any mistake for the continued simulation? Tom >It is also possible that the charge group is split across PBC, causing it to be >broken. In this case, nothing is wrong. Using a plain cutoff, however, >generally is very wrong... >-Justin -- 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
