[gmx-users] Does shell molecular exclude core shell electrostatics automatically

Shuangxing Dai shuangxingdai at gmail.com
Thu Nov 26 04:22:02 CET 2009

Hi, all,

            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?

            If I define in the top file:

[ defaults ]

; nbfunc            comb-rule          gen-pairs           fudgeLJ fudgeQQ

  2                    1                      no                     1.0


[ atomtypes ]

;name  at.num      mass        charge   ptype       a          b

    O    8            15.99940       0.040       A   0.00000E-00
0.00000E-00  0.00000E-00

   OS    8            0.00000      -2.040       S   0.00000E-00
0.00000E-00  0.00000E-00

   ZN   30           65.37000       2.000       A   0.00000E-00
0.00000E-00  0.00000E-00


[ nonbond_params ]

  ; i    j func           a             b            c

   OS         OS    2  9.21239E+05   4.56287E+01   3.08753E-03

   OS         ZN    2  5.11083E+04   2.79251E+01   0.00000E+00

   ZN         ZN    2  0.00000E+00   1.00000E+02   0.00000E+00


OS is shell and O is core for oxygen.




Shuangxing Dai


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