GROMACS version: 2020.3
GROMACS modification: No
Dear all,
I am trying to perform a BD of 2.5nm and 50 nm radius hard spheres. I created a itp file for them with C12 and C6 for the LJ interactions.
However, I am getting the value 0 for the LJ energy in the log file and I do not know why.
Since the LJ is the only interaction present in the system, it should not be zero. Right?
My itp for the hard spheres is listed below.
Thank you so much,
Cintia
; Topology of solid particles.
[ defaults ]
; nb-type combination-rule gen-pairs fudgeLJ fudgeQQ
1 1 no
[ atomtypes ]
;type mass charge ptype c6 c12
FA 4.8e+04 0.000 A 0 6.08984e+08
FB 3.0e+08 0.000 A 0 2.49440e+24
[ moleculetype ]
;name nrexcl
F005 1 ; sigma=05nm Epsilon= 0.6236 kJmol-1 mass= 48000 Da C12= 6.08984e+08 kJmol-1nm12
[ atoms ]
; nr type resnr residu atom cgnr charge mass
1 FA 1 F005 FA 0 0.00 4.8e+04
[ moleculetype ]
;name nrexcl
F100 1 ; sigma=100nm Epsilon= 0.6236 kJmol-1 mass= 3.0e+08 Da C12= 2.49440e+24 kJmol-1nm12
[ atoms ]
; nr type resnr residu atom cgnr charge mass
1 FB 1 F100 FB 0 0.00 3.0e+08