Hi!
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
cooperation
Regards
--
Gromacs Users mailing list
* Please search the archive at
http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting!
* Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
* For (un)subscribe requests visit
https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a
mail to gmx-users-requ...@gromacs.org.
