I have another question. If my units command is real in lammps which
the units of distance and energy are angstroms and Kcal/mole respectively,
what shoud I change in the setting file in order to get the potential table
with right units? Now, the bond and angle potential of the CG system are
much lower than the corresponding atomic system.
Thanks a lot.
在 2018年11月20日星期二 UTC+8上午5:52:29，Christoph Junghans写道：
>
> On Mon, Nov 19, 2018 at 8:51 AM Christoph Junghans <[email protected]
> <javascript:>> wrote:
> >
> > On Sun, Nov 18, 2018 at 8:31 PM Lee <[email protected] <javascript:>>
> wrote:
> > >
> > > For the dynamic simulations finished with lammps, should I set the
> exclusions? If excluding non-bonded interactions between atoms that are no
> further than 3 bonds away, does it need to excluding these atoms when
> statistical target rdf distributon?
> > >
> > Yes, for LAMMPS you will most likely need to create rdf exclusion
> manually.
> >
> > You can check, what exclusion VOTCA see by running:
> > $ csg_dump --top <your_topology_file> --excl
> >
> > For advanced topology handling see, section 3.3 of the manual,
> > http://doc.votca.org/manual.pdf
> Also Joshua might be able to say something about the new LAMMPS
> topology reader in csg and how exclusions are incorporated there.
>
> Christoph
> >
> > Christoph
> > > --
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> >
> >
> > --
> > Christoph Junghans
> > Web: http://www.compphys.de
>
>
>
> --
> Christoph Junghans
> Web: http://www.compphys.de
>
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