[gmx-users] Re: Simulation in the high temperature conditions

[James Starlight]

Justin,thanks!


1) For example for the situation presented in manual for 2 groups with 3
and 4 points the time enty should be

annealing_time = 0 3 6 0 2 4 6

from this I've understood that 0 value is the start of timer for each group
and subsequent values are the actual time in the ps, havennt it ?

For example I'd like to perform nvt simulation ( with overal time 100ps)
for three different groups in 5 equal steps. So does annealing options must
be

annealing = single single single
annealing_npoints = 5 5 5
annealing_time = 0 25 50 75 100 0 25 50 75 100 0 25 50 75 100

annealing_temp = 300 310 320 330 340 350 300 310 320 330 340 350 300 310
320 330 340 350
# this means that for each group temperature increase on 10K on each step
and there are 5 steps for each grou ( equal to npoints)

Does this ecxample correct or there are some connection between that values
for diffent groups ?

2) How I can couple this annealing options with the *gen_temp* values wich
as I understood must also differs on the each step ? OR should I use some
averaged gen_temp?

James


4 апреля 2012 г. 16:05 пользователь Justin A. Lemkul <jalemkul at vt.edu>написал:

>
>
> It can be done in one .mdp file with the simulated annealing feature.
>
>
>  Finally what exactly is tau_t time constant?
>>
>>
> See manual section 3.4.8.
>
> -Justin
>
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> Justin A. Lemkul
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