I mean simulate a single CO in a box. Then CO-with-vsite in a box. If you can do that, then a bunch of problems are known to be solved. Leaping in the deep end with a complex system means you don't know where the trouble comes from when you have it.
Mark On Wed, May 1, 2013 at 8:45 AM, 라지브간디 <[email protected]> wrote: > Dear Mark, > > > You mean do the CO simulation and then add V-site upon production run? > > > > > Could you please more specific, what has to be done to avoid this error? > > > > > > > > > > > > > > > > > > > > > > > On Fri, Apr 26, 2013 at 6:16 PM, ���������� <[email protected]> wrote: > > > > > Maybe your starting configuration of atoms is too broken to be useful. > Maybe you have some interaction on atom 2513 that doesn't work. > > Make a simple system of CO work, then do CO+vsite. Then apply those lessons > to your complex system. > > Mark > > > -- > 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 > -- 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
