How not to use defaults

User discussions
1

GROMACS version: 2019.6
GROMACS modification: Yes/No
Here post your question
I am trying to use 2 FFs: Buck.ham and LJ
when I use the defaults for Buckham it does not get the LJ pairtypes.

Can I exclude the defaults or is there a way to set the defaults as I want them to run?
this is the B.ham defaults:
[ defaults ]
; nbfunc comb-rule gen-pairs fudgeLJ fudgeQQ
2 2 no 0.5 0.833333
and, this is the LJ defaults:
[ defaults ]
; nbfunc comb-rule gen-pairs fudgeLJ fudgeQQ
1 2 no 0.5 0.833333

Thanks

2

Hi @Eliza

i) I am pretty sure you can’t mix Buckingham and Lennard-Jones in GROMACS, you have to pick one of the two;
ii) Buckingham is not supported in GROMACS since at least 2019.