> > 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 > >
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