Thank you for the helpful reply.
>From my point of view, I need to create some tabular potentials for other
pairs of beads according to the \epsilon and \sigma of standard LJ 6-12
potential existing in the martini .itp file.
After doing this thing, I can run my simulation.
Sincerely yours
Ran
在2023年4月9日星期日 UTC+8 23:30:17<Christoph Junghans> 写道：
> On Sun, Apr 9, 2023 at 9:01 AM Ran Zhao <[email protected]> wrote:
> >
> > Hello, I am preparing to simulate the polymer in a water solution using
> the Martini force field.
> > In the simulation model, I want to set a specific tabular potential
> between water beads. And other beads still follow the martini force field.
> >
> > In gromacs, when one wants to use tabular potential, some lines should
> be added in .mdp file:
> > vdwtype = User
> > rvdw = 1.0
> > energygrps = POL (the name of type of water bead)
> > energygrp_table = POL POL
> > the mdrun command will read the table_POL_POL.xvg
> > But, I want mdrun to read the force field of other beads from the
> martini .itp file.
> > Is it possible for me to do this in gromacs?
> I think this is more a question for the gromacs mailing list, but as
> far as I know you cannot mix tabulated with non-tabulated
> interactions.
> You can still make that work as Gromacs will read a standard LJ 6-12
> table (table.xvg) for all groups that aren't covered by the pairs in
> energygrp_table though.
>
> Christoph
>
> > Looking forward to and thank you for your answer
> >
> > Sincerely yours
> > Ran
> >
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>
>
>
> --
> Christoph Junghans
> Web: http://www.compphys.de
>
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