Dear Tanishq,

If you want to define an instantaneous surface, and from there analyze surface dependent properties, there are families of algorithms to define the instantaneous surface on a molecular dynamics simulation system. From the surface profile at every timeframe you can study in depth the dynamics of the surfac/interface.

A new python tool called Pytim merges some of the most popular:

https://marcello-sega.github.io/pytim/

some recommended articles:

1. Article Instantaneous Liquid Interfaces

2. Article The generalized identification of truly interfacial molecule...

3. Article The generalized identification of truly interfacial molecule...

Best regards,

Andrés.

Haven't checked Andrés answer, but as far as I know, there is no tool that does what you want. If you are not minimizing the total energy, what are you minimizing? Give us an example of what you want to do.

My answer was given in the context of atomistic simulations. Maybe the question was for a different treatment. But you can find forcefields for a classical molecular dynamics simulation of your interest.

I am interested in simulating the dynamics of membranes. However, the library you had sent me seems to focus on analyzing previously done simulations coming from MD programs.

@Alan I am not necessarily minimizing the energy. I am actually interested in using Monte Carlo simulations for studying dynamics and on the future some MD methods. What I really liked about Surface Evolver is that a surface can be defined and is messed and the energies are easily defined. None of the available MD programs I have seen have a triangulated surface that can be simulated and the energies provided by these programs care not meant for membrane simulations