Hello Developers,
I am simulating molecule with GaMD(Gaussian Accelerated Molecular
Dynamics) method with the boost potential sigma0P=6. I want to re-weight
the potential. I use the collective variable RMSD, ROG. I got the 1-D
FEL along RMSD but with ROG I got the error.
FILE"/HOME1/IDPS/HIV/6.ANALYSIS/4.RMSD/PYREWEIGHTING_1D.PY", LINE 324,
IN REWEIGHT_CE
DV_MAT[J].APPEND(DV[I])
~~~~~~^^^
INDEXERROR: LIST INDEX OUT OF RANGE
Similarly in 2D plot I got the plot from range 6-18Å for ROG but after
18Å of ROG I got the error.
DV_MAT[JX,JY,INT(NA[JX,JY])] = DV[I]
~~~~~~^^^^^^^^^^^^^^^^^^^^^^
INDEXERROR: INDEX 73 IS OUT OF BOUNDS FOR AXIS 2 WITH SIZE 73
I am attaching the files weights.dat, rmsd.dat, rog.dat.
I am not understanding why I got this error with ROG but not with RMSD.
Munazzah Fatima Ansari
PhD Scholar
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Thu Aug 10 2023 - 00:30:02 PDT
