Introduction
Authors
Download
Installation
Getting started
Useful tips
Reference:
Keywords
Protocols
Interfaces
Methods
Data sets
Input file
Geometry
Atom selection
Commandline
Cuby on clusters
Interface torchmdnet
Methods and capabilities
The interface implements following methods (specified by keyword 'method'):
torchmd
All the methods support calculation of following properties:
energy
gradient
Keywords used
Keywords specific for this interface:
torchmd_model
torchmd_multiplier