Re: [AMBER] MMPBSA.py with non-standard residues?

From: Jason Swails <jason.swails.gmail.com>
Date: Wed, 14 Jun 2017 16:05:40 -0400

 

> On Jun 12, 2017, at 7:55 AM, Marc van der Kamp <marcvanderkamp.gmail.com> wrote:
>
> Just to 'close' this thread:
>
> I failed to see that K* (i.e. K<wildcard>) is in the default strip-mask,

Ouch, that's a baaaad idea (probably mine). This really should be changed to just the potassium ion names used in all versions of the amber force fields.

Thanks for the report and tracking down the root cause. 

--
Jason M. Swails
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Received on Wed Jun 14 2017 - 13:30:03 PDT
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