Hello everyone I facing a strange problem while running NEB calculation. I am facing Irrational results. For example I am studying two different defects carbon antisite vacancy(CAV) and silicon antisite vacancy(SAV) formation barrier. The problem arises with etol for the same geometries with different defect. CAV with etol of 0 give normal result and it’s physical as well while S…

Dear all, I hope you are doing great. I am just wondering how I can adjust the simulation time if I am using a variable time step. For example, If I am using a real unit, to simulate 1 PS I can set the timestep to be 1.0 fs and the run to be 1000. But when I am using a variable timestep how can I determinate the run (…) value? Thank you! 2 posts - 2 participants …

Hi all, I have a 3-dimensional granular packing that is enclosed by a rectangular cuboid (l x w x w). 2 of the directions of the cuboid correspond to the width dimension, w, which is periodic and there is a reflective wall bounding the simulation in the l dimension I’ve added a picture to get a better understanding… My apologies for it being rudimentary but P denotes periodic…

Hey there, I recently found myself doing some classical MD simulations of a metal-organic framework (host) loaded with a given amount of N2 molecules (guest). My goal was to simulate the dynamics in the NPT ensemble and evaluate the resulting structure of my system once the equilibrium state had been reached. My initial microstate contained information on position of the framework…