[gmx-users] lennard jones

[Mark Abraham]

Hi,

What was the actual error message, please?

Mark

On Fri, 22 Apr 2016 19:51 Alexander Alexander <alexanderwien2k at gmail.com>
wrote:

> 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
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