examples:potentials:adp:1
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_1
#F 0 5 #T ADP #I 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 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 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 -i adp -f eopp_sc csw2_sc bjs 2*csw2_sc
examples/potentials/adp/1.txt ยท Last modified: 2018/01/10 17:38 by daniel