> Hello > > In the g_density manual it is mentioned that > > "When calculating electron densities, atomnames are used instead of types, > this is bad" > > So what should be included in the electrons.dat file. The unique atomtypes > of the group or all the atomnames of this group? > > Thanks in advance.
I am not 100% sure, but it probably reads atom names and tries to guess the element based on the first two symbols. Vitaly Chaban -- 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
