IMPLICIT SOLVENT LAMMPS

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1

To Laamps users,

I want to calculate RDF using implicit solvent method. However, I get large values around 27 in the y-axis when the following command is used.

pair_style lj/charmm/coul/charmm/implicit 5.0 7.0

Is there any other command to ensure implicit solvent in lammps?

One organic molecule (solute) was considered for calculation.

dimension 3

2

Have you gotten good RDF plots with any other system

you’ve created? E.g. where the only

difference between good vs bad is invoking

the implicit pair style?

Steve

3

To Lammps users,

To the same molecule, I tried plotting the graph with explicit water molecules. The graph is as expected.

But, when no water molecules are explicitly mentioned, the y-axis displays erratic values. Larger deviation from the expected values.

Thanks,

Kulkarni.R

4

To Lammps users,

To the same molecule, I tried plotting the graph with explicit water
molecules. The graph is as expected.

But, when no water molecules are explicitly mentioned, the y-axis displays
erratic values. Larger deviation from the expected values.

this sounds like you are learning first hand the differences between
explicit and implicit solvent simulations. and the implicit solvent in
this case is a particularly simple model to begin with.

axel.