[AMBER] CYM residue problem(MCPB)

From: houcemeddine <hothman.pasteur.fr>
Date: Thu, 17 Oct 2013 17:29:17 +0200

I try to parametrize a metal cluster containing 1 CYM residue and 3
others HID. Until the steps of generating the input com files , all is
working perfectly, except when I run gaussian it always give the error:
The combination of multiplicity 1 and 219 electrons is impossible.
I tried to track the problem and I find that the error is coming from
the CYM residue since generating a cluster containing with only the HID
residues, is working fine with gaussian03. I think may be some
unsatisfied bonds are thrown somewhere in my molecule, However i can't
really localize the problem in my sidechain.bcl file.
Could you please help me in this ?
NB: Attached are all the files needed to run the script 1CK7_sidechain.bcl

Best regards

AMBER mailing list

Received on Thu Oct 17 2013 - 08:30:04 PDT
Custom Search