2013/6/26 <[email protected]>:
> Dear Gromacs Users,
>
> I want to run IBI to get nonbonded parameters with bonded tabulated
> potentials (table_a0.xvg etc). How can I set up the command so Votca will
> mdrun gromacs with tables?
Have look at the mdp file of the hexane example:
<https://code.google.com/p/votca/source/browse/hexane/ibi/topol.top?repo=csg-tutorials>
Block
[ bonds ]
; ai aj funct c0 c1 c2 c3
1 2 8 1 1.0
2 3 8 1 1.0
1st/2nd column atomnr.
3rd column = 8 = use tables
4th column = scale parameter for the table
Christoph
>
> Steven
>
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--
Christoph Junghans
Web: http://www.compphys.de
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