[gmx-users] Fwd: "Solved the issue on annealing - so to speak "

[paul buscemi]

> 
> To work around the single point annealing I had to add three single groups.  Here I tried to use the first group as the ramp and the second two as constant
> 
> 
>  It turns out the number of groups the online definition gives and that mdp wants  is not the number of temperature groups , but the number of molecular groups.  see the grompp output below.
> 
> isolating ramps for individual molecule groups is a great advantage, but the description in the mdp/options page is indeed confusing.
> 
> ======  work around with three single temperature groups ===========
> 
> ; SIMULATED ANNEALING  
> ; Type of annealing for each temperature group (no/single/periodic)
> annealing   = single single single
> 
> ; Number of time points to use for specifying annealing in each group
> annealing-npoints      = 2  2  2
> 
> ; List of times at the annealing points for each group
> annealing_time           = 0 500 0 10 0 10
> 
> ; Temp. at each annealing point, for each group.
> annealing_temp           = 100 320 320 320 320 320
> 
> ============  grompp  output ==========
> 
> Simulated annealing for group Z8G5: Single, 2 timepoints
> Time (ps)   Temperature (K)
>       0.0      100.0
>     500.0-     320.0
> Simulated annealing for group NIGR: Single, 2 timepoints
> Time (ps)   Temperature (K)
>       0.0      320.0
>      10.0-     320.0
> Simulated annealing for group ISOP: Single, 2 timepoints
> Time (ps)   Temperature (K)
>       0.0      320.0
>      10.0-     320.0
> Number of degrees of freedom in T-Coupling group Z8G5 is 94389.77
> Number of degrees of freedom in T-Coupling group NIGR is 16199.62
> Number of degrees of freedom in T-Coupling group ISOP is 15999.62
> 
>