Re: [AMBER] [parmed.py] chemistry.exceptions.AmberParmError loading topology file

From: Juan Eiros Zamora <j.eiros-zamora14.imperial.ac.uk>
Date: Fri, 11 Sep 2015 12:16:26 +0100

On 10/09/15 13:36, Jason Swails wrote:
>
> ​In that case, try the script that I attached -- it should be a quick fix:
>
> ===
> ​
> ​
> ​from chemistry.amber.readparm import AmberFormat
> ​import sys
>
> parm = AmberFormat(
> ​sys.argv[1])
>
> parm.parm_data['ATOMIC_NUMBER'] = parm.parm_data['ATOMIC_NUMBER'][:7425]
> ​parm.write_parm(sys.argv[1])
> ===
>
>
Hi Jason,

That worked wonders. Thanks for the help again!

Cheers
Juan


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Received on Fri Sep 11 2015 - 04:30:03 PDT
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