Dear all, I am simulation spc water system in NVE ensemble. During the grompp stage, it gave me 2 Notes that rlist should be 0.1-0.3 nm bigger than rcolumb and rvdw. So I chose rlist=0.9 and two others=0.7 also another Note told me that I use vdwtye=shift and columbtype=PME-switch. That solved the problem in this stage, however, in the mdrun step, I got a Fatal error: ------------------------------------- Program mdrun, Version 4.0.5 Source code file: sim_util.c, line 842 Fatal error: With dispersion correction rvdw-swith can not be zero for vdw-type=shift. ------------------------------------------------------------------------------------------------------- Any idea about it and what value I should use for rvdw-swith ??
Thank You in advance, Jamie
_______________________________________________ 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
