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Schrödinger Nodes for Suite2018-1 version by Schrödinger

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

Backend implementation

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


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 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


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

Update Site

To use this node in KNIME, install Schrödinger Nodes for Suite2018-1 from the following update site:

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