Re: [AMBER] []_KeyError: 'HZ3'

From: Gustaf Olsson <>
Date: Mon, 7 Jun 2021 12:26:57 +0000

You will most likely get a better response from someone who has experience using MCPB, however it seems that “HZ3” would be a hydrogen atom label?

A quick guess would be that either it is located in an “bad” place or is not implemented for use with MCPB.

Just based on these guesses, do you have a HZ3 atom in your input PDB file? Is everything lined up properly in the input structure file?

Best regards
// Gustaf

On 7 Jun 2021, at 14:03, sabrine kh <<>> wrote:


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Received on Mon Jun 07 2021 - 05:30:02 PDT
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