Implementing the Dang-Chang polarisable water model

LAMMPS LAMMPS Development
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Hello everyone,

I want to implement the polarisable Dang-Chang water model in LAMMPS. This is a rigid 3-body water model with an additional virtual particle that carries the negative charge and polarisability (https://doi.org/10.1063/1.473820). This involves a self consistent calculation of an additional polarisation energy term, U_pol from local induced electric fields.

Although I have decent C++ programming skills, I have never been a part of active software development projects yet. So I am a bit confused about where to start from. Can any of the experts help me out in determining a good starting point for this project ?

I thank you in advance for your help and suggestions.

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How about reading the “Programmer’s Guide” part of the LAMMPS manual?

While it is far from complete, it is already stuffed with useful information about the inner workings and how to program LAMMPS. Beyond that, there is always the source code to study (did you ever read or hear the expression “use the source, Luke!”?) where you can look at the implementation of similar functionality.

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