schrodinger.pipeline.stages.macromodel module

schrodinger.pipeline.stages.macromodel module — Schrödinger ...

schrodinger.pipeline.stages.macromodel module¶. Stages for running MacroModel jobs. ConfSearchStage - stage for running MacroModel conf-search calculations.

schrodinger.pipeline.stages.macromodel module - Schrödinger

schrodinger.pipeline.stages.macromodel module¶ · subjob_hosts – list of hosts to run subjobs on · njobs – number of subjobs to generate. · adjust – whether to ...

schrodinger.pipeline.stages.macromodel — Schrödinger Python API ...

modules |; Schrödinger Python API 2022-2 documentation »; Module code »; schrodinger »; schrodinger.pipeline.stages.macromodel. Source code for schrodinger.

schrodinger.pipeline.stages package — Schrödinger Python API ...

schrodinger.pipeline.stages.macromodel module — Schrödinger ...

Navigation. index · modules |; Schrödinger Python API 2022-4 documentation »; schrodinger.pipeline.stages.macromodel module.

schrodinger.pipeline.pipeline module — Schrödinger Python API ...

Classes for running pipelines. The main class is called Pipeline. This class parses the input file, creates appropriate stages, and runs them in their own ...

schrodinger.pipeline.pipeline

The STAGE line value ( MY_STAGE ) specifies the name of the stage. The STAGECLASS keyword specifies . that defines the stage. Pipeline uses ...

schrodinger.pipeline.pipeline module — Schrödinger Python API ...

Stage Syntax¶. An example stage file looks like: STAGE MY_STAGE STAGECLASS macromodel.ConfSearchStage INPUT MY_INPUT OUTPUT MY_OUTPUT FFLD MMFFS. The STAGE ...

schrodinger package — Schrödinger Python API 2023-4 ...

schrodinger.pipeline.stages.glide module · schrodinger.pipeline.stages.ligprep module · schrodinger.pipeline.stages.macromodel module · schrodinger.pipeline ...

Schrödinger, Inc. - Wikipedia

Schrödinger, Inc. is an international scientific software and biotechnology company that specializes in developing computational tools and software for drug ...

Schrodinger | Ohio Supercomputer Center

You can use module spider schrodinger to view available modules for a given machine. Feel free to contact OSC Help if you need other versions for your work.

Quantum chemical package Jaguar: A survey of recent ...

... Schrödinger software products. In addition, we have a policy ... Schrödinger Release 2024-2: MacroModel,. Schrödinger, LLC. ,. New York.

Molecular Modeling Workshop

— Many software programs will perform these steps for you ... — Schrödinger Software: “Statistical correlations and learned models (e.g. regression models,.

Contemporary Computational Applications and Tools in Drug ...

MacroModel, √, molecular modeling platform, https://www.schrodinger.com/macromodel ... software for data science innovation; create workflows in GUI-like pipeline ...

schrodinger package — Schrödinger Python API 2018-2 ...

schrodinger.pipeline.stages.glide module · schrodinger.pipeline.stages.ligprep module · schrodinger.pipeline.stages.macromodel module · schrodinger.pipeline ...

Physics based computational modeling applied to the design and ...

In this interactive webinar, Schrödinger principal scientist Eliud Oloo discusses Free Energy Perturbation (FEP) technology, exploring its ...

PrimeX and the Schrödinger computational chemistry suite of ...

... MacroModel "minimization" wizard of Maestro 12.8 provided by Schrodinger. ... module of the Schrödinger software to perform MD simulations in our investigation.

Structural analysis of light chain-driven bispecific antibodies ...

... pipeline, which includes the software XDS and Pointless. ... Minimization was performed using the MacroModel module from the Schrödinger suite and the OPLS4 force ...

Geometry Optimization Algorithms in Conjunction with the Machine ...

In this study, we integrated our newly proposed ANI-2x/CG-BS protocol with the module Glide [16,17] implemented in the Schrodinger Suite ( ...

Identification of Regulators of Polyploidization Presents Therapeutic ...

Using the LigPrep, Macromodel, and ... The ligands diMF and MLN8237 are subjected to LigPrep module implemented in Schrodinger software ...