[AMBER] Reweighting error in Gaussian accelerated MD- PyReweighting-1D.py

From: Athena N <athena.nas01.gmail.com>
Date: Sun, 27 Dec 2020 03:47:03 +0530

Hello everyone,
I have been performing GaMD on a protein system. After the simulation, I
have extracted the RMSD values and also the weight.dat from game.log file.
Now when I use the PyReweighting-1D.py script attached here, I get the
following error:
File "PyReweighting-1D.py", line 517, in <module>

              File "PyReweighting-1D.py", line 83, in main

hist,newedgesX,c1,c2,c3 = reweight_CE(data,hist_min,binsX,discX,dV,T,fit)

   File "PyReweighting-1D.py", line 307, in reweight_CE
                                                  dV_mat[j,nA[j]] = dV[i]

               IndexError: index 18000 is out of bounds for axis 0 with
size 18000

Since I am a beginner in python scripting, I am not being able to locate
the exact issue in the reweighting procedure and what to alter in the
script. Kindly advice me how to proceed forward.
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Received on Sat Dec 26 2020 - 14:30:02 PST
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