On Mon, Sep 17, 2018, 龚乾坤 wrote:
>
> Because I want to use the mode "Parse Radii", but in my tleap script,
> I have set radii which is "set default PBRadii mbondi2".
The easiest thing to do is to re-run tleap, using "set default PBRadii
parse" (if you want parse radii). The changeRadii options in parmed
don't include "parse" as an option, presumably because it is never
needed for GB calculations as parameterized by Amber developers.
....dac
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Received on Mon Sep 24 2018 - 05:00:02 PDT
