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examples:potentials:adp:2

Examples : ADP Potentials


Warning: This is an example potential. Please do NOT use it for any real simulations!

This is an ADP potential that can be used in potfit.

Example_ADP_2
#F 0 13
#T ADP
#I 0 0 0 0 0 0 0 0 0 0 0 0 0
#E
 
global 1
h 1 0.5 2
 
type eopp_sc
cutoff 6.0
C_1     15.00   1.00    10000.00
eta_1   6.00    1.00    20.00
C_2     5.00    -100.00 100.00
eta_2   3.00    1.00    10.00
k       2.50    0.00    6.00
phi     3.00    0.00    6.30
h!
 
type eopp_sc
cutoff 6.0
C_1     15.00   1.00    10000.00
eta_1   6.00    1.00    20.00
C_2     5.00    -100.00 100.00
eta_2   3.00    1.00    10.00
k       2.50    0.00    6.00
phi     3.00    0.00    6.30
h!
 
type eopp_sc
cutoff 6.0
C_1     15.00   1.00    10000.00
eta_1   6.00    1.00    20.00
C_2     5.00    -100.00 100.00
eta_2   3.00    1.00    10.00
k       2.50    0.00    6.00
phi     3.00    0.00    6.30
h!
 
type csw2_sc
cutoff 6.0
a       0.20    -2.00   2.00
alpha   2.00    1.00    6.00
phi     0.00    0.00    6.30
beta    3.00    0.50    5.00
h!
 
type csw2_sc
cutoff 6.0
a       0.20    -2.00   2.00
alpha   2.00    1.00    6.00
phi     0.00    0.00    6.30
beta    3.00    0.50    5.00
h!
 
type bjs
cutoff 6.0
F_0     -1.00   -10.00  0.00
gamma   2.00    0.10    2.00
F_1     2.00    1.00    5.00
 
type bjs
cutoff 6.0
F_0     -1.00   -10.00  0.00
gamma   2.00    0.10    2.00
F_1     2.00    1.00    5.00
 
type csw2_sc
cutoff 6.0
a       0.20    -2.00   2.00
alpha   2.00    1.00    6.00
phi     0.00    0.00    6.30
beta    3.00    0.50    5.00
h!
 
type csw2_sc
cutoff 6.0
a       0.20    -2.00   2.00
alpha   2.00    1.00    6.00
phi     0.00    0.00    6.30
beta    3.00    0.50    5.00
h!
 
type csw2_sc
cutoff 6.0
a       0.20    -2.00   2.00
alpha   2.00    1.00    6.00
phi     0.00    0.00    6.30
beta    3.00    0.50    5.00
h!
 
type csw2_sc
cutoff 6.0
a       0.20    -2.00   2.00
alpha   2.00    1.00    6.00
phi     0.00    0.00    6.30
beta    3.00    0.50    5.00
h!
 
type csw2_sc
cutoff 6.0
a       0.20    -2.00   2.00
alpha   2.00    1.00    6.00
phi     0.00    0.00    6.30
beta    3.00    0.50    5.00
h!
 
type csw2_sc
cutoff 6.0
a       0.20    -2.00   2.00
alpha   2.00    1.00    6.00
phi     0.00    0.00    6.30
beta    3.00    0.50    5.00
h!

makeapot

The example potential can be generated with the following makeapot command:

makeapot -g -n 2 -i adp -f 3*eopp_sc 2*csw2_sc 2*bjs 6*csw2_sc
examples/potentials/adp/2.txt ยท Last modified: 2018/01/10 18:02 by daniel