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
