How to simulate Stockmayer fluid in GROMACS?

07 July 2019 0 9K Report

I have been studying the dynamics of Stockmayer fluid under various environment. I used LAMMPS for a project. However, I am wandering if there is a way to perform the simulations in Gromacs.

Some people suggest the use of a tri-atomic linear molecule in which the middle atom is large and the other two terminal atoms are inside the middle one so that they only contribute in the dipole moment.

This method sounds crude. Is there a better way?

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