Re: [AMBER] MCPB.py tutorial issues

From: Charo del Genio <the.paraw.gmail.com>
Date: Fri, 9 Jul 2021 17:44:54 +0100

On 09/07/2021 15:54, Gustaf Olsson wrote:
> How long should the RESP fit step take?
>
> My computer has been running at 90% CPU now for about 20 and the molecule is just a small metal-organic compound?
>
> // Gustaf

That's very odd. Even on a relatively large system, the RESP charge fitting step is basically instantaneous (as in, the time is of the order of 1 second).


Cheers,

Charo

-- 
Dr. Charo I. del Genio
Senior Lecturer in Statistical Physics
Applied Mathematics Research Centre (AMRC)
Design Hub
Coventry University Technology Park
Coventry CV1 5FB
UK
https://charodelgenio.weebly.com
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Received on Fri Jul 09 2021 - 10:00:03 PDT