Mercurial > repos > marcel > caddsuite_linux_x86_64

view CADDSuite-1.5/data/OpenBabel/mmffdfsb.par @ 15:ac342506cd4e draft

Find changesets by keywords (author, files, the commit message), revision number or hash, or revset expression.
CADDSuite version 1.5
author Marcel Schumann <schumann.marcel@gmail.com>
date Tue, 24 Jul 2012 11:08:49 -0400
parents
children
line wrap: on
line source

*
*                Copyright (c) Merck and Co., Inc., 1994
*                         All Rights Reserved
*
* MMFF Default Stretch-Bend Parameters
*      Row in 
*  Periodic Table         
*   IR   JR   KR   F(I_J,K)  F(K_J,I)
    0    1    0      0.15      0.15
    0    1    1      0.10      0.30
    0    1    2      0.05      0.35
    0    1    3      0.05      0.35
    0    1    4      0.05      0.35
    0    2    0      0.00      0.00
    0    2    1      0.00      0.15
    0    2    2      0.00      0.15
    0    2    3      0.00      0.15
    0    2    4      0.00      0.15
    1    1    1      0.30      0.30
    1    1    2      0.30      0.50
    1    1    3      0.30      0.50
    1    1    4      0.30      0.50
    2    1    2      0.50      0.50
    2    1    3      0.50      0.50
    2    1    4      0.50      0.50
    3    1    3      0.50      0.50
    3    1    4      0.50      0.50
    4    1    4      0.50      0.50
    1    2    1      0.30      0.30
    1    2    2      0.25      0.25
    1    2    3      0.25      0.25
    1    2    4      0.25      0.25
    2    2    2      0.25      0.25
    2    2    3      0.25      0.25
    2    2    4      0.25      0.25
    3    2    3      0.25      0.25
    3    2    4      0.25      0.25
    4    2    4      0.25      0.25
$