[AMBER] atom types error

From: Urszula Uciechowska <urszula.uchiechowska.chem.umu.se>
Date: Thu, 1 Dec 2011 12:36:06 +0100

Dear amber users,

I have still problems with adding correct FF atom types to my mol2 file, (attached)

> check x
Checking 'x'....
Checking parameters for unit 'x'.
Checking for bond parameters.
Could not find bond parameter for: CC - CR
Could not find bond parameter for: CR - S
Could not find bond parameter for: S - CW
Could not find bond parameter for: CW - NB
Checking for angle parameters.
Could not find angle parameter: CT - CC - CR
Could not find angle parameter: CC - CR - H5
Could not find angle parameter: CC - CR - S
Could not find angle parameter: CC - NB - CW
Could not find angle parameter: CR - CC - NB
Could not find angle parameter: CR - S - CW
Could not find angle parameter: H5 - CR - S
Could not find angle parameter: S - CW - H4
Could not find angle parameter: S - CW - NB
Could not find angle parameter: H4 - CW - NB
There are missing parameters.
Unit is OK.
> quit

this is what i am getting, I also run antechamber for the molecule and changed the CR and CW to CD but it did not help much,

Can you suggest me something here?

/Urszula

 

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Received on Thu Dec 01 2011 - 04:00:03 PST
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