There are two temperature in .mdp file of GROMACS. Can any1 suggest what they represent? If I want to use temperature range for MD simulation (300 K to 350 K), should I edit like this? ref_t = 300 350 ?
Kindly suggest.
Thanks
If your system is inclusive of temperature (i.e. 350K), then only you should modify this value. Otherwise leaving temperature to default value (i.e. 300K) will be a good idea.
; SIMULATED ANNEALING
; Type of annealing for each temperature group (no/single/periodic)
annealing = single
; Number of time points to use for specifying annealing in each group
annealing_npoints = 5
; List of times at the annealing points for each group
annealing_time = 0 2000 3000 4000 5000 (note corresponding ps time)
; Temp. at each annealing point, for each group.
annealing_temp =300 320 330 340 350 (note temperature range)
Thanks Lemkul for the information,
There are as many ref_t values as there are tc-grps. Each specifies the reference temperature for the thermostat attached to that group. There is no way to specify a desired range of temperatures; the thermostat controls the velocity/kinetic energy distribution. It doesn't make sense to specify different temperatures for different groups.
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