[gmx-users] Re: Problem with simulated annealing!!!

[bfmilne at ff.up.pt]

Hi Poornima,

It could be that you are defining two energy/temperature groups:
>tc-grps = Protein SOL
>tau_t = 0.1 0.1
>ref_t = 300 300
>; Energy monitoring
>energygrps = Protein SOL

but then only defining annealing protocols for one group:
>;simulated annealing
>anneling = single
>anneling_npoints = 5
>anneling_time = 2 4 6 8 10
>anneling_temp = 320 338 350 360 370

I think it should be like this:

annealing = single single
annealing_npoints = 5 5
annealing_time = 2 4 6 8 10 2 4 6 8 10
annealing_temp = 320 338 350 360 370 320 338 350 360 370

Have a look at the mdp options part of the online manual and check the SA part.

Cheers,

Bruce

--
Dr. Bruce F. Milne PhD
CEQOFFUP
Faculdade de Farmácia
Universidade do Porto
Rua Aníbal Cunha - 164
4050-047
Porto
Portugal

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