Hi Guys, sorry I replay so late, the annealing_npoints should be 4 4 4, which I incorrectly defined to 3 3 3. the problem solved.
Thanks! Justin On Tue, Jun 11, 2013 at 6:36 AM, Dr. Vitaly Chaban <[email protected]>wrote: > On Tue, Jun 11, 2013 at 12:52 PM, Justin Lemkul <[email protected]> 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 [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
