0 ×

Uffmin

Schrödinger extension for KNIME Workbench version 19.3.13.201908262231 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

Input data table containing molecules in Maestro format

Output Ports

Molecules in Maestro format

Views

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

Best Friends (Outgoing)

Installation

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

KNIME 4.0
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.

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.