Re: [AMBER] Using ante-mmpbsa.py to create prmtops

From: Daniel Roe <daniel.r.roe.gmail.com>
Date: Fri, 2 Aug 2013 11:20:52 -0600

Hi,

On Fri, Aug 2, 2013 at 11:17 AM, Hunter Brown <bassoongoon.earthlink.net> wrote:
> ifqnt=1, qm_residues=:, qm_theory=AM1, qmcharge_com=-8, qmcharge_lig=4, qmcharge_rec=-12, igb=2, saltcon=0.100

I think you may want

qm_residues=':*'

if you mean to select all residues. ':' by itself is an invalid mask.

-Dan

-- 
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Daniel R. Roe, PhD
Department of Medicinal Chemistry
University of Utah
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Received on Fri Aug 02 2013 - 10:30:23 PDT