Hi,
I am trying to use chamber 14 to generate AMBER inputs. I am using xplor
extended formatted PSF file for this. chamber runs fine, but when I try to
run AMBER (pmemd.cuda version), I am getting the following error:
Hydrogen atom 26802 appears to have multiple bonds to atoms 26801 and 26803
which is illegal for SHAKEH.
Exiting due to the presence of inconsistent SHAKEH hydrogen clusters.
My system has protein, lipid and waters, and the pdb/psf files were
generated by charmm-gui.org
Does anyone know how I could fix this?
Regards,
Chitrak.
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Received on Fri Oct 02 2015 - 16:30:03 PDT
