[gmx-users] Simulated Annealing parameters

[Ehud Schreiber]

Dear fellow GROMACS users,

 

I am using the simulated annealing option in gromacs 4.5.2 (in an
implicit solvent all-vs-all setting, by the way), i.e. using the
annealing, annealing_npoints, annealing_time, annealing_temp parameters
in the mdp file. I also specify the tcoupl, tc_grps and tau_t parameters
for the temperature coupling, as well as the gen_vel, gen_temp, gen_seed
ones for initial velocity generation. The perplexing behavior I'm
encountering is that grompp requires me to specify also the ref_t
parameter although it would seem to be overridden by the annealing
parameters mentioned above. Am I doing anything wrong? If not, the
correct behavior would be to warn when this parameter is specified
rather than to demand it (and then presumably ignore it).

 

Thanks in advance for your thoughts on the matter,

Ehud Schreiber. 

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