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