各位大侠好,最近我们投了一篇理论计算的文章,我们在Gromacs MD计算时采用kbff 20 forcefield 力场对碳纳米管中盐溶液进行了理论模拟计算,审稿人提出“Why didn’t the authors use the typical 12-6 LJ potentials?” “please explain the reason for the non-common LJ function used here.”的类似问题,请问我们用的力场参数是不是typical 12-6 LJ potentials?非常感谢
我们选用的itp文件请见附件或请参见下面:
#define _FF_KBFF20
;
; A Kirkwood-Buff Derived Force Field for Peptides and Proteins: KBFF20
;
; Reborn on 03/30/2021
;
[ defaults ]
; nbfunc comb-rule gen-pairs fudgeLJ fudgeQQ
1 3 yes 0.10 0.50