[gmx-users] annealing parameters
Ghermes at belozersky.msu.ru
Fri May 28 08:16:42 CEST 2004
it seems that options describing annealing in 3.2 has changed, however
it was not reflected in the manual or in the gmx-list. May I clarify
this point here?!
ref_t stands for the INITIAL temperature (of each
annealing_npoints number of points (next to initial) to
supply temperature for. (?!)
annealing_time time interval to change T from the previous
point to the nascent (?!)
annealing_temp temperature (to be achieved) at each point (?!)
I was very much confused with this settings, since in 3.1.4 (and
earlier versions) ref_t standed for the final T. So I think it's
reasonable to broadcast this changes over the list.
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