[AMBER] Error while running MMPBSA.py

From: Shagun Krishna <sk1941.georgetown.edu>
Date: Wed, 30 Jan 2019 13:08:37 -0500

*Hi there,*

*I have installed AmberTools18. **I want to calculate MM-PBSA energy for a
series of ligands. I am able to run the antechanber and leap programs. But
when I am running** MMPBSA.py I get the following error: *

File "/root/amber18/bin/MMPBSA.py", line 71
    except CommandlineError, e:

I checked this problem in mailing list and some body also faced this
problem. In a reply, it is suggested that " There are two lines like the
above (at lines 71 and 91) that would need
to be changed: try editing those lines and see if everything else works."
So I want to know that what exact changes are to be done in the MMPBSA.py
file. I would be happy if you can provide a fixed script for the same. I am
using Python3.7.
Shagun Krishna, PhD
Postdoctoral Research Associate
Lombardi Comprehensive Cancer Center
Georgetown University Medical Center,
Washington D.C. 20057
AMBER mailing list
Received on Wed Jan 30 2019 - 10:30:02 PST
Custom Search