[gmx-users] LJ (6-9)

Alexander Alexander alexanderwien2k at gmail.com
Fri Apr 22 16:44:46 CEST 2016

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

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


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