Nature

Molecular docking, DFT calculation and molecular dynamics simulation of Triazine-based covalent organic framework as a nanocarrier for delivering anti-cancer drug

Covalent organic frameworks (COFs) have attracted attention as novel nanocarriers for anticancer drug delivery due to their properties such as large surface area, tunable porosity, and customizable ...

Mathematicians unleash multifold speed boost for supercomputer simulations of molecules

More than 20% of the workload on the world's 500 fastest supercomputers is spent simulating how atoms and molecules move—with applications ranging from material design to identifying drug interactions ...
Nature

FALCON: fast active learning for machine learning potentials in atomistic and ab initio molecular dynamics simulations

A simple input example is given below. Note however, that much more parameters can be used to control the FALCON OTF calculator and the ML model. The structures for the initial training of the ML ...
Ars Technica

MD GULP Restart a calculation

Hi!,<BR><BR> I am running an MD simulation of a graphene layer with a vacancy in the middle. I want to run this calculation several times, let s say, a hundred times. How can I tell GULP to restart ...