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asap3

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ASAP is a calculator for doing large-scale classical molecular dynamics within ASE.

Installation

To install this package, run one of the following:

Conda
$conda install jochym::asap3

Usage Tracking

3.12.8.1
3.12.2.1
3.11.13
3 / 8 versions selected
Downloads (Last 6 months): 0

Description

ASAP is a tool for doing atomic-scale computer simulations (mainly molecular dynamics) using classical potentials (mainly Effective Medium Theory). It is intended to work as an energy calculator in connection with the Atomic Simulation Environment (ASE). However, some parts of the ASE are either extended or reimplemented for reasons of efficiency and ease-of-use on parallel computers.

About

Summary

ASAP is a calculator for doing large-scale classical molecular dynamics within ASE.

Last Updated

Sep 17, 2021 at 12:56

License

LGPL-3.0-only

Total Downloads

571

Supported Platforms

linux-64