[gmx-users] annealing parameters

[Ghermes Chilov]

ah, here it is - on the
http://www.gromacs.org/documentation/reference_3.2/online.html



GC> sorry... this interpretation also seems to be incorrect :-(
GC> Thus it's even more urgent now to give instructions on annealing...

GC>> it seems that options describing annealing in 3.2 has changed, however
GC>> it was not reflected in the manual or in the gmx-list. May I clarify
GC>> this point here?!

GC>> ref_t                 stands for the INITIAL temperature (of each
GC>>                       tc_grps), wright?

GC>> annealing_npoints     number of points (next to initial) to
GC>>                       supply temperature for. (?!)

GC>> annealing_time        time interval to change T from the previous
GC>>                       point to the nascent (?!)

GC>> annealing_temp        temperature (to be achieved) at each point (?!)

GC>> _____________________________________________________________________

GC>> I was very much confused with this settings, since in 3.1.4 (and
GC>> earlier versions) ref_t standed for the final T. So I think it's
GC>> reasonable to broadcast this changes over the list.

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-- 
Best regards,
 Ghermes                            mailto:Ghermes at belozersky.msu.ru