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desmond

Desmond

Description

License

Desmond can be used for non-commercial research. Please take a look at the license agreement.

Desmond is a software package for running molecular dynamics simulations.


Available

Version on CSC's Servers

Taito, Taito-shell 2017.3


Versions for Workstations

2017.3


Usage

The simulations are set up by a free for academic users version of the Schrödinger Maestro GUI. The GUI can be run on taito-shell or installed and run locally. Simulations are best run as batch jobs on Taito GPGPU nodes.

To start using Desmond on Taito (or taito-shell) give:

module load desmond
desmond

Detailed instructions to preparing jobs locally and running them on Taito can be found on our Maestro page or in this tutorial video (which is for the commercial version of Maestro, which is available only for the consortium members, but the steps are identical):


Discipline

Biosciences
Chemistry

References


Support


Manual

Official Desmond page: https://www.deshawresearch.com/resources_desmond.html