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improper
moment
plane
preopt
qm
rmsd
2c9v.pdb
LICENSE
README
sample.xyz
test.xtc
userguide.go

README

This repo contains the code for the examples in the goChem wiki:

www.github.com/rmera/gochem/wiki

In addition, small programs that I have found useful are included.
They perform simple tasks like aligning the XY plane with an 
arbitrary plane, pre-optimizing a structure at sempiempirical 
level and preparing an input for a subsequent DFT calculation, 
calculating improper dihedral angles, among others.

If you need a binary for any of these, just let me know.


LICENSE

Copyright 2012 Raul Mera <rmera{at}chemDOThelsinkiDOTfi> 


These programs, including their documentation, 
is free software; you can redistribute it and/or modify
it under the terms of the GNU Lesser General Public License as 
published by the Free Software Foundation; either version 2.1 of the 
License, or (at your option) any later version.
	  
These programs and their documentation are distributed in the hope that 
it will be useful, but WITHOUT ANY WARRANTY; without even the 
implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR 
PURPOSE.  See the GNU General Public License for more details.
		    
You should have received a copy of the GNU Lesser General 
Public License along with these program.  If not, see 
<http://www.gnu.org/licenses/>.