Re: [AMBER] carbonic anhydrase (CA) simulation

From: case <>
Date: Thu, 16 Jul 2009 12:36:17 +0100

On Thu, Jul 16, 2009, vhakkim boy wrote:
> I am trying to simulate the CA enzyme for that i have retain the
> active site which is four coordinate Zn(HIS)3H2O (bonded approach: three
> nitrogen atoms of histidine and oxygen atom of water is bonded to
> zinc(II)) and i gave ff parameter for the active site through frcmod file
> but i got the following message
> No bond parameter for: Zn -
> can't find angle parameter: NB - Zn -

It looks like you have an atom with a blank atom type, so the program is
telling you that there is no parameter for a bond between a Zn type atom and a
"blank" type atom. You can use the "desc" command in LEaP to find out which
atom this is, and track down the origin from there.


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Received on Thu Jul 16 2009 - 10:08:22 PDT
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