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4Â¥: Originally posted by apzc2529 at 2013-05-06 13:10:21
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Reactive MD-force field c/h/o combustion force field: Chenoweth, K.; van Duin, A.C.T.; Goddard, W.A. J. Phys. Chem. A 2008, 112, 1040-1053.
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6Â¥: Originally posted by apzc2529 at 2013-05-06 14:48:38
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Reactive MD-force field c/h/o combustion force field: Chenoweth, K.; van Duin, A.C.T.; Goddard, W.A. J. Phys. Chem. A 2008, 112,  ...

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6Â¥: Originally posted by apzc2529 at 2013-05-06 14:48:38
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Reactive MD-force field c/h/o combustion force field: Chenoweth, K.; van Duin, A.C.T.; Goddard, W.A. J. Phys. Chem. A 2008, 112,  ...

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jiaoyixiong: ½ð±Ò+2, ¹ÄÀø½»Á÷ 2013-05-09 09:41:10
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8Â¥: Originally posted by ½£Ñ©·âºî at 2013-05-08 09:43:39
ÄãºÃ£¬ÎÒÎÊÏ£¬ÄÜÓÃreaxÀïµÄCHOÁ¢³¡º¯ÊýÀ´ÃèÊö̼ÄÉÃ×¹ÜÔ­×Ӽ乲¼Û¼üµÄÏ໥×÷ÓÃô£¿ÒòΪlammpsÀïÊÇÕâô˵µÄ¡° Currently the reax pair style cannot be used as part of the hybrid pair style¡±£¬Èç¹ûCºÍ-OHÖ®¼äÊÇ ...

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As an example, say your LAMMPS simulation has 4 atom types and the elements are ordered as C, H, O, N in the ffield file. If you want the LAMMPS atom type 1 and 2 to be C, type 3 to be N, and type 4 to be H, you would use the following pair_coeff command:

pair_coeff * * ffield.reax 1 1 4 2
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9Â¥: Originally posted by apzc2529 at 2013-05-08 11:19:58
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As an example, say your LAMMPS simulation has 4 atom types and the elements are ordered as C, H, O, N in the ffield file. If you want the LAMMPS atom type 1 and 2 to be C, type 3 to be  ...

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