Hello Developers,
I am running the replica exchange molecular dynamics simulation for 12
replicas. After the production run, it gave me a rem.log file. Now I am
trying to find out the exchange acceptance ratio.
To get the acceptance ratio, I use the following script:
> cpptraj << EOF
> readdata rem.log out crdidx 1,2,3,4,5,6,7,8,9,10,11,12
> runanalysis remlog rem.log out trepidx.agr repidx name Tcrd acceptout
> accept.dat
> quit
> EOF
which gave me the trepidx.agr and accept.dat file
Here I am unable to understand the output of accept.dat file which is
given below:
# DIMENSION 1
#Replica %UP %DOWN
1 0.663 0.000
2 0.384 0.663
3 0.244 0.384
4 0.000 0.244
5 0.000 0.000
6 0.454 0.000
7 0.768 0.454
8 0.803 0.768
9 1.152 0.803
10 0.873 1.152
11 0.943 0.873
12 0.000 0.943
What is the UP and DOWN show here ?
Regards,
Munazzah Fatima Ansari
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Received on Thu Feb 23 2023 - 03:30:03 PST
