Improved Adaptive Resolution Molecular Dynamics Simulation

by   Iuliana Marin, et al.

-Molecular simulations allow the study of properties and interactions of molecular systems. This article presents an improved version of the Adaptive Resolution Scheme that links two systems having atomistic (also called fine-grained) and coarse-grained resolutions using a force interpolation scheme. Interactions forces are obtained based on the Hamiltonian derivation for a given molecular system. The new algorithm was implemented in GROMACS molecular dynamics software package and tested on a butane system. The MARTINI coarse-grained force field is applied between the coarse-grained particles of the butane system. The molecular dynamics package GROMACS and the Message Passing Interface allow the simulation of such a system in a reasonable amount of time.


page 1

page 2

page 3

page 4


Two for One: Diffusion Models and Force Fields for Coarse-Grained Molecular Dynamics

Coarse-grained (CG) molecular dynamics enables the study of biological p...

Variational Coarse-Graining for Molecular Dynamics

Molecular dynamics simulations provide theoretical insight into the micr...

Bottom-up transient time models in coarse-graining molecular systems

This work presents a systematic methodology for describing the transient...

Predictive Scale-Bridging Simulations through Active Learning

Throughout computational science, there is a growing need to utilize the...

AI-aided multiscale modeling of physiologically-significant blood clots

We have developed an AI-aided multiple time stepping (AI-MTS) algorithm ...

Statistically Optimal Force Aggregation for Coarse-Graining Molecular Dynamics

Machine-learned coarse-grained (CG) models have the potential for simula...

Implicit Transfer Operator Learning: Multiple Time-Resolution Surrogates for Molecular Dynamics

Computing properties of molecular systems rely on estimating expectation...

Please sign up or login with your details

Forgot password? Click here to reset