[AMBER-Developers] Re: Atomic radii assignment for WAT molecules

From: MengJuei Hsieh <mengjueh.uci.edu>
Date: Mon, 30 Nov 2009 18:09:49 -0800


Forget about PQR, considering the context of algorithms inside the tleap,
0.8 radii should be the value that LEaP intended to assign.

So now I attached yet another patch, hopefully that can solve the problem.

Mengjuei Hsieh, Molecular Biology & Biochem, Univ. of California Irvine.
> Here I provide in the attachment a patch to src/leap/src/leap/unitio.c: After
> patching, both directly loading WAT and solvate commands produce 1.2  radii
> for HW.

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Received on Mon Nov 30 2009 - 18:30:03 PST
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