Hello,
I have converted CHARMM inputs to AMBER inputs. Not sure why but there are
extra bonds between two hydrogen atoms in the water molecules in the
original CHARMM files. When I try to run the AMBER inputs it complains
about those extra bonds. Here is the error I get
Hydrogen atom 23639 appears to have multiple bonds to atoms 23638 and
23640 which is illegal for SHAKEH.
Is there a way to fix the error? I cannot manually remove all extra bonds
from the original CHARMM inputs, so I was thinking of a way to have AMBER
ignore them.
Thanks,
Sadegh Faramarzi,
Research Assistant
West Virginia University, Department of Chemistry
Email:safaramarziganjabad.mix.wvu.edu
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Mon May 21 2018 - 11:30:03 PDT
