Hi there,
I just run a REMD using just two replicas and extracted the results
using the following
grep Repl md0.log
Initializing Replica Exchange
Repl There are 2 replicas:
Repl Using Constant Pressure REMD.
Replica-exchange {M}onte {C}arlo method for the isobaric-isothermal ensemble
Repl 0 1
Repl T 300.0 310.7
Repl p 1.00 1.00
Repl
Repl exchange interval: 1000
Repl random seed: 13622
Repl below: x=exchange, pr=probability
Replica exchange at step 1000 time 2
Repl 0 <-> 1 dE = 2.813e+01 dpV = 0.000e+00 d = 2.813e+01
Repl ex 0 1
Repl pr .00
Replica exchange at step 2000 time 4
Repl ex 0 1
Repl pr
Replica exchange at step 3000 time 6
Repl 0 <-> 1 dE = 3.251e+01 dpV = 0.000e+00 d = 3.251e+01
Repl ex 0 1
Repl pr .00
Replica exchange at step 4000 time 8
Repl ex 0 1
Repl pr
Replica exchange at step 5000 time 10
Repl 0 <-> 1 dE = 2.442e+01 dpV = 0.000e+00 d = 2.442e+01
Repl ex 0 1
Repl pr .00
Replica exchange at step 6000 time 12
Repl ex 0 1
Repl pr
Replica exchange at step 7000 time 14
Repl 0 <-> 1 dE = 1.712e+01 dpV = 0.000e+00 d = 1.712e+01
Repl ex 0 1
Repl pr .00
..................
..................
.................
Replica exchange statistics
Repl 49 attempts, 25 odd, 24 even
Repl average probabilities:
Repl 0 1
Repl .00
Repl number of exchanges:
Repl 0 1
Repl 0
Repl average number of exchanges:
Repl 0 1
Repl .00
I couldn't understand the result according to this output it seems no
exchange has taken place. What should be the output if an exchange has
occurred.
Thanks
Rohit
--
Rohit Farmer
PhD Biosciences (2011-2014)
Center for Systems Biology
University of Birmingham
Birmingham B152TT
United Kingdom
Email : [email protected]
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