Charged system

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1

Hi LAMMPS users,

Is there any way to perform MD simulation (NPT and NVT) for a charged system.

Total charge for 200 molecules is 13.56 , for each molecule being (13.56/200).

Thanks
Spandana

2

Hi LAMMPS users,

Is there any way to perform MD simulation (NPT and NVT) for a charged
system.

Total charge for 200 molecules is 13.56 , for each molecule being
(13.56/200).

sure you can run the simulation, but it will likely be utterly meaningless.

axel.

3

Thanks Axel,

Yeah, I am unable to run the simulation, but worried about the WARNING displayed.

Actually, I am interested in doing the coarse-grain parametrization of one polymer containing several beads.

I want to consider small fragment of the molecule each time ( which is non-neutral) and obtain all-atom trajectory to obtain reasonable estimates for CG beads.

Will the non-neutral simulation can still be used for parametrization?

Or still it will be meaningless to use AA-MD for developing CG potentials?

Thanks
Spandana

4

Thanks Axel,

Yeah, I am unable to run the simulation, but worried about the WARNING
displayed.

Actually, I am interested in doing the coarse-grain parametrization of one
polymer containing several beads.

I want to consider small fragment of the molecule each time ( which is
non-neutral) and obtain all-atom trajectory to obtain reasonable estimates
for CG beads.

Will the non-neutral simulation can still be used for parametrization?

Or still it will be meaningless to use AA-MD for developing CG potentials?

those are questions that have to answer yourself. you will have verify
them by testing whatever your parameterization produces anyway.

axel.