[AMBER] R: mm-pbsa calculation

From: Serena Vittorio <serena.vittorio.unime.it>
Date: Mon, 19 Oct 2020 09:36:36 +0000

Hi Suchetana,

thanks for your reply.

I obtained the following message in the pbsa out file:

SA Bomb in circle(): Stored surface arcs over limit

Do you know what could be the problem?

Thanks.
Kind regards,
Serena



________________________________
Da: Suchetana Gupta <tutulg.gmail.com>
Inviato: domenica 18 ottobre 2020 09:13
A: AMBER Mailing List <amber.ambermd.org>
Oggetto: Re: [AMBER] mm-pbsa calculation

Hi Serena
Can you please share the output or error file that is being generated? That
could help.
Thanks
Suchetana

On Fri, Oct 16, 2020 at 9:51 PM Serena Vittorio <serena.vittorio.unime.it>
wrote:

> Dear Amber users,
>
> I'm trying to perform mm-pbsa calculation, but I got the following message:
>
> /home/....../AMBER/amber18/bin/sander -O -i pbsa_com.in -o pbsa_com.1.out
> -c ./cpd1_com.crd.1 -p complex.prmtop not successful
>
> What could be the cause and how can I fix it?
>
> Thanks in advance.
> Serena
>
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Received on Mon Oct 19 2020 - 03:00:03 PDT