how did you determine the temperatures?
it can help to run independent MD at each T
and make sure that the potential energy histograms
overlap.
Austin B. Yongye wrote:
> Dear amber users,
> I have been looking at the rem.log file from my replica exchange
> simulation (10000 exchanges, attempts every 50 steps). After the 25th
> step, the replicas stop exchanging energies.
> Is this common, or that my target temperatures are not optimal?
> I am running 8 replicas, with target temperatures from 300K-370K.
> Here is my input file:
>
> replica exchange simulation
> &cntrl
> ntwr = 50, ntwx =50, ntpr = 50, ntwprt = 385,
> ntt = 1, tempi = 301.9, temp0 = 340.0, tautp = 1.0,
> scnb = 1.0, scee = 1.0, dielc = 1, cut = 8.0,
> ntc = 2, ntf = 2, ntb = 2,
> nstlim = 50, dt = 0.001, timlim = 999999999999,
> ntp = 1, taup = 0.1, comp = 44.6, pres0 = 1.0,
> ibelly = 0, ntr = 0, iwrap = 1,
> imin = 0, irest=1, ntx = 5,
> numexchg=10000, repcrd = 1,
> &end
>
> Thanks,
> austin-
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Received on Sun Jul 23 2006 - 06:07:03 PDT
