[gmx-users] annealing parameters
Ghermes at belozersky.msu.ru
Fri May 28 09:21:15 CEST 2004
ah, here it is - on the
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>> 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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Ghermes mailto:Ghermes at belozersky.msu.ru
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