[gmx-users] The difference for 1-4 interaction between FF Gromos87 and Gromos96

[Tanping Li]

Dear all,

I used the ff gromos87 and now transfer to the
Gromos96 force field now. I am confused by both 1-4
interaction now.

1.) According to the manual, in both force field,
there are pair list and exclusion list: the former
define the pairs for 1-4 interaction and the later
difine that pairs that 1-4 interaction is 0. Do I
understand correctly?
I find the pair list in top file, but where is the
exclusion list?

2.) Is there some difference for 1-4 interaction
between FF Gromos87 and Gromos96? I mean the pair list
and exclusion list? Because I see sometimes 1-4
interaction is 0 between some pairs in Gromos96, but
is not 0 in Gromos87.

Any idea will be greatly appretiated.


Best
Tanping