Open bhwl12 opened 4 years ago
Dear @bhwl12
Thanks for the report. Do you have the possibility to upload an example .pdb file where this fails? :) The partial-charges are used due to some fragmentation problems, so I would like to add a potentially broken file. :) I hope this is possible
All the best
Casper
Hi @cstein:
Thank you for your reply.
I uploaded the .pdb file where where this fails. Thanks!
Best, Yajun 4TLL_chain_D_renumber.pdb.txt
Thanks @bhwl12
Are you able to provide just a tad more information here? - like how did you run FragIt - what were the options and so on. Am trying to reproduce. If you can, are you able to upload the resulting .inp file as well?
cheers
Casper
Hi @cstein:
I use the --use-config option to run FragIt. I uploaded the .inp file and myconfig.ini file. Thanks!
Best Yajun
I got the error "Fragment xx, xx electron, charge 0, multiplicity 1" from GAMESS using the inp file generated by FragIt. To solve this problem, I modified the function _fixAtomsAndCharges in fragmentation.py as following:
This solved the charge problem, I'd like to know if this modification is correct. Thanks!