Dear AMBER developers and Users,
I am receiving this warning message during PCA run through cpptraj
*-- [hist amd_exp:1 amd_exp:2 min -150 max 150 bins 72 free 300 out
amd_exp_free.dat] Calculating step from min=-150 max=150 bins=72. Dim
amd_exp:1: -150.000000->150.000000, step 4.166667, 72 bins. Calculating
step from min=-150 max=150 bins=72. Dim amd_exp:2: -150.000000->150.000000,
step 4.166667, 72 bins. Hist: 10000 data points in each dimension. Hist:
Allocating histogram, total bins = 5184 Warning: Frame 1 Coordinates out of
bounds (-1) Warning: Frame 2 Coordinates out of bounds (-1) Warning: Frame
3 Coordinates out of bounds (-1) Warning: Frame 4 Coordinates out of bounds
(-1)*
*........*
* Warning: Frame 5667 Coordinates out of bounds (-1) Warning: Frame 5668
Coordinates out of bounds (-1) Warning: Frame 5669 Coordinates out of
bounds (-1) Histogram: Calculating free E at 300.000000 K. Bins
max is 74 Artificial ceiling (bin pop = 0.5) is 2.979144
kcal/mol.TIME: Analyses took 0.0181 seconds.*
Although I am getting the result in the end. But what is the meaning of
this warning?
*with regards*
*Sayan Poddar*
*PhD Research Scholar*
*Department of Biosciences and Biomedical Engineering*
*Indian Institute of Technology Indore*
*India*
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Wed Mar 15 2023 - 07:00:02 PDT
