[gmx-users] ACPYPE not working.

neelam wafa neelam.wafa at gmail.com
Thu Nov 1 09:52:59 CET 2018

Dear all
I am using acpype to generate topologies of ligand for gromacs md
simmulation. I habe amber tools 18 and downloaded acpype from github. The
test runs go well but when i run my file with  ../acpype.py -i UNL.mol2 -c
gas or even
 ../acpype.py -di UNL.mol2
iI get following error
/home/dr/Downloads/amber18/bin/to_be_dispatched/antechamber: Fatal Error!
Weird atomic valence (2) for atom (ID: 1, Name: C).
       Possible open valence.
ACPYPE FAILED: [Errno 2] No such file or directory: 'tmp'
  File "../acpype.py", line 3704, in <module>
  File "../acpype.py", line 3392, in __init__
  File "../acpype.py", line 910, in setResNameCheckCoords
Total time of execution: less than a second
 Please any way to get out of this problem? Looking forward for your

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