Re: [gmx-users] simmulated annealing excess temperature........................

On Thu, Aug 16, 2012 at 1:57 PM, tarak karmakar wrote: > Dear All, > > In my simulation I want the temperature of the system to be reached at > 300 K only after 3 ps. But after 3ps I see temperature became 402 K. > So am I doing any mistake in the '.mdp' file given below? > > > ;temperature coupl

Re: [gmx-users] simmulated annealing excess temperature........................

Thanks a lot for the quick reply...probably I have overlooked this point earlier ..now I'm getting it properly On Thu, Aug 16, 2012 at 10:33 PM, Justin Lemkul wrote: > > > On 8/16/12 12:57 PM, tarak karmakar wrote: >> >> Dear All, >> >> In my simulation I want the

Re: [gmx-users] simmulated annealing excess temperature........................

On 8/16/12 12:57 PM, tarak karmakar wrote: Dear All, In my simulation I want the temperature of the system to be reached at 300 K only after 3 ps. But after 3ps I see temperature became 402 K. So am I doing any mistake in the '.mdp' file given below? You have a few. 1. You should not run M

[gmx-users] simmulated annealing excess temperature........................

Dear All, In my simulation I want the temperature of the system to be reached at 300 K only after 3 ps. But after 3ps I see temperature became 402 K. So am I doing any mistake in the '.mdp' file given below? define= -DFLEXIBLE constraints= h-bonds integrator = sd

Re: [gmx-users] simmulated annealing

Hi Mark, I have used the following .mdp file for the run and got the excess temperature for the system; it has reached the desired temp at around 150-155 ps. But I need to reach the temp at after 300 ps. Thanks, define = -DFLEXIBLE constraints= h-bonds integrator

Re: [gmx-users] simmulated annealing

On 13/08/2012 4:09 AM, tarak karmakar wrote: Dear All, I did the simmulated annealing for a protein where I wanted to increase the temperature from 0 K to 300 K after 300 ps. But after the simulation run I see the temp got increased up to 400 K and so. So can anyone tell me whether I am doing an

[gmx-users] simmulated annealing

Dear All, I did the simmulated annealing for a protein where I wanted to increase the temperature from 0 K to 300 K after 300 ps. But after the simulation run I see the temp got increased up to 400 K and so. So can anyone tell me whether I am doing any mistake ? The .mdp file for the run is as fol