Re: [gmx-users] stay at some temperature during annealing

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 wrote: > On Tue, Jun 11, 2013 at 12:52 PM, Justin Lemkul wrote: > > > > > > > On 6/11/13 1:11 AM,

Re: [gmx-users] stay at some temperature during annealing

On Tue, Jun 11, 2013 at 12:52 PM, Justin Lemkul 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 1 ps,

Re: [gmx-users] stay at some temperature during annealing

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 1 ps, then gradually cool it down to 298k, so my mdp is like: annealing_time = 0

[gmx-users] stay at some temperature during annealing

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 1 ps, then gradually cool it down to 298k, so my mdp is like: annealing_time = 0 3000 1 2 0 3000 1 2 0 300