AMBER Archive (2008)

Subject: AMBER: DFTB QMMM parameters ambiguity in AMBER10 docs

From: M. L. Dodson (activesitedynamics_at_comcast.net)
Date: Thu Aug 21 2008 - 12:56:38 CDT

Hello all,

In the QMMM calculations section of the AMBER10 manual (3.5, page 86),
the second paragraph discusses the various "qm_theory" options. The
use of the dispersion correction file DISPERSION.INP_ONCHSP and the
CM3 parameters file CM3_PARAMETERS.DAT are described as supporting H,
C, N, O, P and S. The requirement to download the DFTB parameters
from www.dftb.org is also described.

One confusing thing about this section of the documentation is the
implied (at least to me) interpretation that the DFTB parameter files
also support H, C, N, O, P and S. Unfortunately, the www.dftb.org
files (mio parameter set) do not include support for P. If this
situation persists, and I assume it will, I suggest some clarification
of paragraphs 2, 3 and 4 of section 3.5.

If there is an alternative location to acquire DFTB parameters (mio
equivalent + P or a P supplement to mio) could someone post the url?

Thanks,
Bud Dodson 

-- 
M. L. Dodson
Business Email: activesitedynamics-at-comcast-dot-net
Personal Email:	mldodson-at-comcast-dot-net
Phone:	eight_three_two-56_three-386_one
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