wuxiao wrote: > Dear gmx users, > Recently, some questions puzzle me too much. While reading many > resources, I can not think out. Therefore, I would like to turn for this > mail-list. These questions are as follows: > (1) The total number of partial atom charge by summing the residue > must be zero?
No, but it would usually be a good idea, lest some polymer end up with a non-zero charge. > (2) It can set several atoms into a charge group, which is neighbour > covalent but on different residues? It could, but in general this would prohibit use of pdb2gmx. > (3) There are some tools, which can help set the number of charge > group (cgnr）? No. For example, they are coded in the .rtp file and pdb2gmx slavishly copies them. Mark _______________________________________________ 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/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/mailing_lists/users.php
