1.) While trying to figure out what is wrong with my QM/MM calculation,
I noticed the following. Consider the following Amber tutorial:
http://ambermd.org/tutorials/basic/tutorial0/
In this tutorial, concerning the 03_Production run, it states that the
use of ntx=5 specifies that the coordinates and velocities will be read
in from an inpcrd file. However, in the actual tutorial procedure, one
reads in the p and q values from a .rst file. This is a minor typo, I
believe.
2.) I noticed that, in the Amber 15 manual, the ntx keyword can only
take on the values 1 or 2 (not five).
--
Dr. Robert Molt Jr.
r.molt.chemical.physics.gmail.com
Nigel Richards Research Group
Department of Chemistry & Chemical Biology
Indiana University-Purdue University Indianapolis
LD 326
402 N. Blackford St.
Indianapolis, IN 46202
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Received on Sun May 24 2015 - 10:30:03 PDT
