|||
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.
Archiver|手机版|科学网 ( 京ICP备07017567号-12 )
GMT+8, 2024-9-11 23:22
Powered by ScienceNet.cn
Copyright © 2007- 中国科学报社