[gmx-users] lennard jones
alexanderwien2k at gmail.com
Fri Apr 22 19:50:46 CEST 2016
To use LJ (6-9) in my simulation, I followed the manual as below:
In .top file:
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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