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1-4 interaction in gromacs

已有 1667 次阅读 2018-11-18 21:15 |个人分类:分子模拟|系统分类:科研笔记|关键词:学者| gromacs, 力场, amber, gromos

about 1-4 interactions

two implement methods:

1. a list of [pairtype] in ffnonbond.itp, gen_pair=no, only useful for force field like Gromos.


2. For OPLS and Amber, 1-4 interactions are scaled by a factor, so theirs is no [pairtype] in ffnonbond.itp, and gen_pair=yes. It should be noted that the coulomb interaction is also scaled.

 

exclusion=3 is default for all force fields, because [pairs] are included in all force fields.



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