[gmx-users] shell model[ 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

[abhishek sharma]

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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