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</o:shapelayout></xml><![endif]--></head><body lang=EN-US link=blue vlink=purple><div class=WordSection1><p class=MsoNormal><span style='font-size:10.0pt;font-family:"Tahoma","sans-serif"'>Hi, all,<o:p></o:p></span></p><p class=MsoNormal><span style='font-size:10.0pt;font-family:"Tahoma","sans-serif"'> I was wondering if the shell molecular dynamics exclude the electrostatic interaction automatically. According to the shell model, the interaction between core and shell in replaced by the harmonic interaction. If not, how to exclude electrostatic interaction between them?<o:p></o:p></span></p><p class=MsoNormal><span style='font-size:10.0pt;font-family:"Tahoma","sans-serif"'> If I define in the top file:<o:p></o:p></span></p><p class=MsoNormal><span style='font-size:10.0pt;font-family:"Tahoma","sans-serif"'>[ defaults ]<o:p></o:p></span></p><p class=MsoNormal><span style='font-size:10.0pt;font-family:"Tahoma","sans-serif"'>; nbfunc comb-rule gen-pairs fudgeLJ fudgeQQ<o:p></o:p></span></p><p class=MsoNormal><span style='font-size:10.0pt;font-family:"Tahoma","sans-serif"'> 2 1 no 1.0 1.0<o:p></o:p></span></p><p class=MsoNormal><span style='font-size:10.0pt;font-family:"Tahoma","sans-serif"'><o:p> </o:p></span></p><p class=MsoNormal><span style='font-size:10.0pt;font-family:"Tahoma","sans-serif"'>[ atomtypes ]<o:p></o:p></span></p><p class=MsoNormal><span style='font-size:10.0pt;font-family:"Tahoma","sans-serif"'>;name at.num mass charge ptype a b c<o:p></o:p></span></p><p class=MsoNormal><span style='font-size:10.0pt;font-family:"Tahoma","sans-serif"'> O 8 15.99940 0.040 A 0.00000E-00 0.00000E-00 0.00000E-00<o:p></o:p></span></p><p class=MsoNormal><span style='font-size:10.0pt;font-family:"Tahoma","sans-serif"'> OS 8 0.00000 -2.040 S 0.00000E-00 0.00000E-00 0.00000E-00<o:p></o:p></span></p><p class=MsoNormal><span style='font-size:10.0pt;font-family:"Tahoma","sans-serif"'> ZN 30 65.37000 2.000 A 0.00000E-00 0.00000E-00 0.00000E-00<o:p></o:p></span></p><p class=MsoNormal><span style='font-size:10.0pt;font-family:"Tahoma","sans-serif"'><o:p> </o:p></span></p><p class=MsoNormal><span style='font-size:10.0pt;font-family:"Tahoma","sans-serif"'>[ nonbond_params ]<o:p></o:p></span></p><p class=MsoNormal><span style='font-size:10.0pt;font-family:"Tahoma","sans-serif"'> ; i j func a b c<o:p></o:p></span></p><p class=MsoNormal><span style='font-size:10.0pt;font-family:"Tahoma","sans-serif"'> OS OS 2 9.21239E+05 4.56287E+01 3.08753E-03<o:p></o:p></span></p><p class=MsoNormal><span style='font-size:10.0pt;font-family:"Tahoma","sans-serif"'> OS ZN 2 5.11083E+04 2.79251E+01 0.00000E+00<o:p></o:p></span></p><p class=MsoNormal><span style='font-size:10.0pt;font-family:"Tahoma","sans-serif"'> ZN ZN 2 0.00000E+00 1.00000E+02 0.00000E+00<o:p></o:p></span></p><p class=MsoNormal><span style='font-size:10.0pt;font-family:"Tahoma","sans-serif"'><o:p> </o:p></span></p><p class=MsoNormal><span style='font-size:10.0pt;font-family:"Tahoma","sans-serif"'>OS is shell and O is core for oxygen.<o:p></o:p></span></p><p class=MsoNormal><span style='font-size:10.0pt;font-family:"Tahoma","sans-serif"'><o:p> </o:p></span></p><p class=MsoNormal><span style='font-size:10.0pt;font-family:"Tahoma","sans-serif"'><o:p> </o:p></span></p><p class=MsoNormal>Thanks,<o:p></o:p></p><p class=MsoNormal><b><i><span style='font-size:12.0pt;color:#00B0F0'>Shuangxing Dai<o:p></o:p></span></i></b></p><p class=MsoNormal><o:p> </o:p></p></div></body></html>