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Impref

Runs the refinement stage of protein preparation.

Backend implementation

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

Options

Column containing structure: Select column in the data input table containing the structures
OPLS Version: Use OPLS force field version (only OPLS_2005 is supported)
Maximum allowed RMSD: Maximum allowed RMSD
Fix all heavy atom positions: Fix all heavy atom positions

Input Ports

: Input data table containing molecules in Maestro format

Output Ports

: Molecules in Maestro format

Popular Predecessors

Popular Successors

Views

Std output/error of Impref: Std output/error of Impref

Workflows

Developers

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Installation

To use this node in KNIME, install the extension Schrödinger Extensions for KNIME from the below update site following our NodePit Product and Node Installation Guide:

v5.2

A zipped version of the software site can be downloaded here.

Plugin provider: Schrödinger

Plugin version: 24.3.138.v202407300410

On NodePit since: 2023-12-06

Last update: 2024-12-18

KNIME versions: v5.2, v5.1, v4.7, v4.6, v4.5, v4.4, v4.3, v4.2, v4.1, v4.0, v3.7, v3.6

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