sir,
i want to introduce a shell model in ZnS particles and have the potential
data. I gone through your Novel Shell Model for the water molecule givem in
the /share/top as sw.itp.
; Possible defines that you can put in your topol.top:
; -DANISOTROPIC Select anisotropic polarizibility (isotropic is default).
; -DRIGID Rigid model (flexible is default)
; -DPOSRES Position restrain oxygen atoms
;
[ defaults ]
LJ Geometric
[ atomtypes ]
;name mass charge ptype c6 c12
WO 15.99940 0.0 A 0.0 0.0
WH 1.00800 0.0 A 0.0 0.0
WS 0.0 0.0 S 0.0 0.0
WD 0.0 0.0 D 0.0 0.0
[ nonbond_params ]
#ifdef RIGID
#ifdef ANISOTROPIC
WH WH 1 4.0e-5 4.0e-8
WS WO 1 1.0e-6 1.0e-12
WS WH 1 4.0e-5 2.766e-08
WO WO 1 2.0e-3 1.174e-06
#else
WH WH 1 4.0e-5 4.0e-8
WS WO 1 1.0e-6 1.0e-12
WS WH 1 4.0e-5 2.769e-08
WO WO 1 2.0e-3 1.176e-06
#endif
#else
#ifdef ANISOTROPIC
WH WH 1 4.0e-5 4.0e-8
WS WO 1 1.0e-6 1.0e-12
WS WH 1 4.0e-5 2.910e-08
WO WO 1 2.0e-3 1.189e-06
#else
WH WH 1 4.0e-5 4.0e-8
WS WO 1 1.0e-6 1.0e-12
WS WH 1 4.0e-5 2.937e-08
WO WO 1 2.0e-3 1.187e-06
#endif
#endif
could you please help me out how I can introduce all these potentials
in my model I have the following data.
Species Charge e
Zn core +2.00
Cd core +2.00
S core +1.03061
S shell −3.03061
C
eV/ Å6
Å
Cut-off Å
Buckingham potential A eV
Zn core - S shell 672.288 0.39089 0.0
12.00
Cd core - S shell 1240.9518 0.371852 0.0
12.00
S shell - S shell 1200.0 0.14900 0.0
12.00
k eV/ Å2
Core-shell potential Cut-off Å
S core - S shell 13.302743 0.8
k eV/ rad2
Three-body potential ° 1/ 2 Å
Cut-off Å
0
106
S shell - Zn core - S shell 9.42834 109.47 0.3
6.0
107
S shell - Cd core - S shell 3.59468 109.47 0.3
6.0
Torsional potential kt eV m/n rmin Å
rmax Å
Zn core - S shell - Zn core - S shell 0.005 +1 / + 3 2.5
3.0
thanking you
abhishek
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