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AMBER Archive (2006)Subject: AMBER: EGB term decomposition
From: backy (backy_at_ibms.sinica.edu.tw)
Dear Amber users:
I try to use the mm_pbsa.pl to decompose the different energy terms of a single molecule.
Actually, it seems that every thing is ok, except the EGB term.
Here is the produced mdinfo file.
NSTEP ENERGY RMS GMAX NAME NUMBER
BOND = 302.7587 ANGLE = 2640.9345 DIHED = 2907.3869
For double checking if any made mistakes, so I try to get the summation of each column from the attached file and compared it with the corresponding value in the mdinfo.
For most energy terms, int, vdw, eel and gas, the summations are almost identical to the value provided by mdinfo file, except the EGB term. In the following list, the first appearing number is the summation and the second one is from the mdinfo.
Therefore, you could see the bigger difference in EGB term.
INT 5851.07 5851.0801
Is there anything wrong?
Thanks for helping.
backy
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