On 2010-08-31 16.23, WJ Evans wrote: > Hello, > We are trying to create a model of a carbon nanotube with simple > carbon-like chains attached around the entrance and exit of the > nanotube. The problem is we need nrexcl set to 3 in nanotube but wnat > nrexcl=1 in the chains. We have searched the GROMACS manual and user > list extensively and have not found a solution to this issue. > We would appreciate any advice on how to handle such a modeling situation. > Thanks you, > Bill Evans > Postdoctoral Research Associate > Rensselaer Polytechnic Inst. > Nanotechnology Center MRC 275A > 110 8th St. > Troy, NY 12180 > You can simply generate the exclusions yourself and specify them per molecule [ exclusions ] ; From To... 1 2 3 4 2 1 3 4
and so on. -- David van der Spoel, Ph.D., Professor of Biology Dept. of Cell & Molec. Biol., Uppsala University. Box 596, 75124 Uppsala, Sweden. Phone: +46184714205. sp...@xray.bmc.uu.se http://folding.bmc.uu.se -- 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
