[gmx-users] lennard jones

[Alexander Alexander]

Dear GMXuserr,

To use LJ (6-9) in my simulation, I followed the manual as below:

In .top file:
nbfunc        comb-rule
  1                   1

In .mdp file:
coulombtype =  user
vdWtype       =  user

Also, I provided a table.xvg for LJ(6-9) in my working directory.

Normally invoked the "gmx grompp -f mini.mdp -c case.gro -p topol.top -o
mini.tpr"

But it ends with a fatal error stating that cut-off and PME ... , must be
used for coulombtype and vdWtype.

Would you please let me know where I am doing mistakenly or missing to do
so?

Cheers,
Alex