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Gaussian QM-MD output processor.
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GaussMD.R
README

README

GaussMD is a utility code to extract geometric information, structures, and plots out of ab initio molecular dynamics simulation outputs of Gaussian0X. GaussMD uses a highly versatile input that allows users to flexibly define data types needed for extraction or calculation out of the supplied trajectory file.

Please cite the following when using the code:

Sahakyan A.B. “GaussMD Utility for Gaussian QM-MD Output Analysis.”, 2012+.
https://github.com/aleksahak/GaussMD




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# License: You may redistribute this source code (or its components) and/or   #
#   modify/translate it under the terms of the GNU General Public License     #
#   as published by the Free Software Foundation; version 2 of the License    #
#   (GPL2). You can find the details of GPL2 in the following link:           #
#   https://www.gnu.org/licenses/gpl-2.0.html                                 #
#                                                                             #
# Aleksandr B. Sahakyan (C) 2012+ (aleksahak[at]cantab.net).                  #
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