I'm trying to model the interactions between a simple six amino acid
protein and a Cu2+ ion. I'm hoping to implement a simple simulated
annealing protocol.
I've read quite a few tutorials, but I'm stuck trying to generate the
parameter and inpcrd files
When I try to save the parameter files I get
WARNING: The unperturbed charge of the unit: 1.00000 is not zero
WARNING: The perturbed charge: 1.00000 is not zero
FATAL: ATom .R<NASN 1>.A<H 17> does not have a type
Failed to generate parameters
What exactly am I doing wrong?
I used xleap to create the protein, manually added a copper ion into the
same pdb file, used the library file for a cu atom from one of the
tutorials,
Would appreciate any kind of help or advice I could get. Everything is a
little brand new to me and I'm not sure if I'm doing this right
Thanks
Eugene
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Received on Mon Mar 13 2017 - 07:30:02 PDT
