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
