0 ×

Uffmin

Schrödinger extension for KNIME Workbench version 20.4.144.202011111133 by Schrödinger

Cleans up structures by geometry minimization with a universal force field.

Backend implementation

utilities/uffmin
The command line tool uffmin is used to implement this node.

Options

Column containing structure
Select column in the data input table containing the structures
Include Input
Whether all columns in the input should be included in the output
Include Log in Output
Whether the log file for each row is included in the output
Maximum iterations in minimization
Method
Method to use. Valid choices are: "conjugate-gradient", "Newton-Raphson", and "quasi-Newton method"

Input Ports

Icon
Input data table containing molecules in Maestro format

Output Ports

Icon
Molecules in Maestro format

Views

Std output/error of Uffmin
Std output/error of Uffmin

Best Friends (Incoming)

Best Friends (Outgoing)

Installation

To use this node in KNIME, install Schrödinger Extensions for KNIME from the following update site:

KNIME 4.2

You don't know what to do with this link? Read our NodePit Product and Node Installation Guide that explains you in detail how to install nodes to your KNIME Analytics Platform.

Wait a sec! You want to explore and install nodes even faster? We highly recommend our NodePit for KNIME extension for your KNIME Analytics Platform. Browse NodePit from within KNIME, install nodes with just one click and share your workflows with NodePit Space.

Developers

You want to see the source code for this node? Click the following button and we’ll use our super-powers to find it for you.