[AMBER] Ante-MMPBSA.py error

From: jacky zhao <jackyzhao010.gmail.com>
Date: Sun, 25 Nov 2018 11:05:54 +0800

Hi everyone,
  I am using Amber18 for simulation. Recently, we have reinstalled the Amber18. When I used the ante-MMPBSA.py, the error was encountered. Could you mind to give us some suggestions and help?
I have attached the information below.

Thank you for taking your time.



ante-MMPBSA.py -p ../design43_wat.parm7 -c HV-LV_design43.parm7 -l HV.parm7 -r LV.parm7 -s ':WAT,Na+,Cl-' -n :1-118 --radii=mbondi3
Stripping :WAT,Na+,Cl- (solvent) from original topology, output is HV-LV_design43.parm7
Error: Creating complex topology failed!

Traceback (most recent call last):
  File "/home/mydata/opt/amber18/bin/parmed", line 6, in <module>
    from pkg_resources import load_entry_point
  File "/usr/lib/python2.7/site-packages/pkg_resources.py", line 3007, in <module>
  File "/usr/lib/python2.7/site-packages/pkg_resources.py", line 728, in require
    needed = self.resolve(parse_requirements(requirements))
  File "/usr/lib/python2.7/site-packages/pkg_resources.py", line 601, in resolve
    requirements = list(requirements)[::-1] # set up the stack
  File "/usr/lib/python2.7/site-packages/pkg_resources.py", line 2839, in parse_requirements
    line, p, specs = scan_list(VERSION,LINE_END,line,p,(1,2),"version spec")
  File "/usr/lib/python2.7/site-packages/pkg_resources.py", line 2817, in scan_list
    "Expected ',' or end-of-list in",line,"at",line[p:]
ValueError: ("Expected ',' or end-of-list in", 'ParmEd==3.0.0+57.g74a84d30', 'at', '+57.g74a84d30')

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Received on Sat Nov 24 2018 - 19:30:02 PST
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