[gmx-users] Heating step by step.

[Dawid das]

I struggle to properly define my *mdp file. I have following keywords and
their values:

;Simulated annealing is on
annealing           = single
annealing-npoints   = 30 30
annealing-time      = 0.0 0.002 5.0 5.002 10.0 10.002 15.0 15.002 20.0
20.002 25.0 25.002 30.0 30.002 35.0 35.002 40.0 40.002 45.0 45.002 50.0
50.002 55.0 55.002 60.0 60.002 65.0 65.002  75.0 75.002 0.0 0.002 5.0 5.002
10.0 10.002 15.0 15.002 20.0 20.002 25.0 25.002 30.0 30.002 35.0 35.002
40.0 40.002 45.0 45.002 50.0 50.002 55.0 55.002 60.0 60.002 65.0 65.002
75.0 75.002
annealing-temp      = 0 20 20 40 40 60 60 80 80 100 100 120 120 140 140 160
160 180 180 200 200 220 220 240 240 260 260 280 280 300 0 20 20 40 40 60 60
80 80 100 100 120 120 140 140 160 160 180 180 200 200 220 220 240 240 260
260 280 280 300


; Temperature coupling is on with annealing
tcoupl          = V-rescale                 ; modified Berendsen thermostat
tc-grps         = Protein non-Protein   ; two coupling groups - more
accurate
tau_t           = 0.1     0.1           ; time constant, in ps
ref_t           = 300     300           ; reference temperature, one for
each group, in K

so I want to anneal two groups as you may see. However, grompp says:

Fatal error:
Not enough annealing values: 1 (for 2 groups)

I believe I do everything according to the documentation.

2015-09-04 22:41 GMT+01:00 Dawid das <addiw7 at googlemail.com>:

>
> 2015-09-04 22:03 GMT+01:00 Vitaly V. Chaban <vvchaban at gmail.com>:
>
>> However, your simulation schedule makes little sense physically .
>>
>
>
> What do you mean by that? I just want to heat up my system gently before
> equilibration phase.
>