On Tue, Jun 11, 2013 at 12:52 PM, Justin Lemkul <jalem...@vt.edu> wrote:
> > > On 6/11/13 1:11 AM, mu xiaojia wrote: > >> Hi guys, >> >> I am using simulated annealing for my protein+water+Ion system, I tried to >> let the system stay at some temperature for a while, e.g.: stay at 600k >> from 3000ps to 10000 ps, then gradually cool it down to 298k, so my mdp is >> like: >> >> annealing_time = 0 3000 10000 20000 0 3000 10000 20000 0 3000 10000 20000 >> annealing_temp = 298 600 600 298 298 600 600 298 298 600 600 298 >> >> >> however, error message is: >> >> Found 12 annealing_time values, wanter 9 >> >> apparently, the "600 600" does not work, does anyone have any suggestion, >> or I could only separate the simulation? Thanks very much! >> >> There is a problem with the number of temperature coupling groups. You have defined less than you expect, as the program requests only 9 values. So, refer to the number of points to T annealing, which you do not list here. Dr. 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
