[gmx-users] stay at some temperature during annealing
muxiaojia2010 at gmail.com
Wed Jun 12 18:46:57 CEST 2013
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.
On Tue, Jun 11, 2013 at 6:36 AM, Dr. Vitaly Chaban <vvchaban at gmail.com>wrote:
> On Tue, Jun 11, 2013 at 12:52 PM, Justin Lemkul <jalemkul at 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
> >> 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
> >> like:
> >> annealing_time = 0 3000 10000 20000 0 3000 10000 20000 0 3000 10000
> >> 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
> >> 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 at gromacs.org
> * 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-request at gromacs.org.
> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
More information about the gromacs.org_gmx-users