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Free learning resources

Quickly learn how to integrate Schrödinger technology into your research. From overviews to deep dives, you can find information about applications, workflows, and analysis here.

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Tutorials

Self-guided step-by-step introductions to various workflows with example files for getting comfortable with Schrödinger tools.

  • Tutorial
Disordered System Building and Molecular Dynamics Multistage Workflows

Learn to use the Disordered System Builder and Molecular Dynamics Multistage Workflow panels to build and equilibrate model systems.

  • Tutorial
Introduction to Geometry Optimizations, Functionals and Basis Sets

Perform geometry optimizations on simple organic molecules and learn basics regarding functionals and basis sets.

  • Tutorial
Electronic Structure Calculations of Bulk Crystals Using Quantum ESPRESSO

Learn the basics of the Quantum ESPRESSO interface for periodic density functional theory (DFT) calculations of bulk solids, including convergence testing, geometry optimization, band structures, the density of states (DOS), and the projected density of states (PDOS).

  • Tutorial
Machine Learning for Materials Science

Use AutoQSAR to build and rank order numerical QSPR models and apply these models to make predictions on external datasets and analyze these predictions.

  • Tutorial
Introduction to Materials Science Maestro

An introduction to Materials Science Maestro, covering basic navigation, an intro to building models and several of the key functionalities of the graphical user interface.

  • Tutorial
Automated Dissipative Particle Dynamics (DPD) Parameterization

Learn how to build a coarse-grained force field for dissipative particle dynamics (DPD) from an all-atom system by automatically fitting coarse-grained parameters to reproduce an all-atom simulation.

  • Tutorial
Polymer Property Prediction

Learn to predict the thermophysical and mechanical response properties of a polymeric material.

  • Tutorial
Building, Equilibrating and Analyzing Amorphous Polymers

Build a polymer and create an amorphous cell for molecular dynamics simulations.

  • Tutorial
Introduction to Multistage Quantum Mechanical Workflows

Utilize the Quantum Mechanical (QM) Multistage panel to prepare an automated QM workflow.

  • Tutorial
Python API for Materials Science (Part 1: Working with Molecules)

Learn some typical modules and perform exercises for an introduction to the Python API for materials science.

  • Tutorial
NMR Spectra Prediction

Learn to predict nuclear magnetic resonance (NMR) spectra.

  • Tutorial
Molecular Dynamics Simulations for Active Pharmaceutical Ingredient (API) Miscibility

Learn to predict the miscibility of an active pharmaceutical ingredient using molecular dynamics simulations.

  • Tutorial
Liquid Electrolyte Properties: Part 1

Learn to perform a variety of calculations on a liquid electrolyte system using Materials Science (MS) Maestro. These properties include: density, radial distribution function, viscosity, and dielectric properties such as polarizability, refractive index, and dielectric constant.

  • Tutorial
Machine Learning for Ionic Conductivity

Generate descriptors for ionic liquids which can be used to build machine learning models.

  • Tutorial
Activation Energies for Reactivity in Solids and on Surfaces

Learn to model the transition state of a reaction of a small molecule on a surface via the nudged elastic band method.

  • Tutorial
Meta Workflow

Learn to use the Meta Workflow Builder to string together multiple workflows for automating user-specific projects.

  • Tutorial
pKa Prediction with Macro-pKa

Learn how to carry out DFT-based pKa calculations with the Macro-pKa workflow and how to analyze the results it produces.

  • Tutorial
Machine Learning for Formulations

Learn to build and apply machine learning models to predict the density of multicomponent mixtures.

  • Tutorial
Locating Transition States: Part 1

Locate a transition state (TS) for a typical organometallic reaction via three methods: standard TS search, coordinate scan, and AutoTS.

  • Tutorial
Crystal Morphology

Learn to predict the macroscopic shape of a crystal using the Crystal Morphology and Wulff Viewer panels.

Videos

Short video overviews of specific introductory and scientific topics, including summaries of new release features.

  • Video
Launching, Saving and Importing in MS Maestro

The first video in the Getting Going with Materials Science (MS) Maestro Video Series.

  • Video
Navigating MS Maestro’s Graphical User Interface

The second video in the Getting Going with Materials Science (MS) Maestro Video Series.

  • Video
Mouse Actions, Selection, Inclusion and the Entry List in MS Maestro

The third video in the Getting Going with Materials Science (MS) Maestro Video Series.

  • Video
Finding Help and Educational Materials for MS Maestro

The fourth video in the Getting Going with Materials Science (MS) Maestro Video Series.

  • Video
Measurements and Manual Adjustments in MS Maestro

The fifth video in the Getting Going with Materials Science (MS) Maestro Video Series.

  • Video
Building Small Molecules in MS Maestro

The sixth video in the Getting Going with Materials Science (MS) Maestro Video Series: 2D Sketcher, 3D Builder, and Force Field Minimization.

  • Video
Building Organometallic Complexes in MS Maestro

The seventh video in the Getting Going with Materials Science (MS) Maestro Video Series: Buidling an organometallic complex.

  • Video
Building Amorphous Polymers in MS Maestro

The eigth video in the Getting Going with Materials Science (MS) Maestro Video Series: Polymer Builder and submitting jobs.

  • Video
Building Multi-Component Systems in MS Maestro

The ninth video in the Getting Going with Materials Science (MS) Video Series: Building multi-componet systems using the Disordered System Builder

  • Video
Building Periodic Structures in MS Maestro

The tenth video in the Getting Going with Materials Science (MS) Maestro Video Series: Importing .cif files and periodic structure tools.

  • Video
Tasks, Post-Processing and Analysis in MS Maestro

The eleventh video in the Getting Going with Materials Science (MS) Maestro Video Series: Using the Job monitor, Workflow Action Menu, and Project Table.

  • Video
Molecular Quantum Mechanics

The twelfth video in the Getting Going with Materials Science (MS) Maestro Video Series: Performing a molecular quantum mechanical calculation.

  • Video
Molecular Dynamics Simulations

The thirteenth video in the Getting Going with Materials Science (MS) Maestro Video Series: Performing a molecular dynamics simulation.

Quick reference sheets

A one-page PDF that visually describes the panel or workflow.

Found 89 Results
  • Tutorial
Dynamic Relaxed Coordinate Scans

Explore potential energy surfaces using dynamic relaxed coordinate scans.

  • Tutorial
Rigid and Relaxed Coordinate Scans

Explore potential energy surfaces using rigid and relaxed coordinate scans.

  • Tutorial
Computing Atomic Charges

Calculate atomic partial charges and compare different methods for determining charges.

  • Tutorial
Vibrational Circular Dichroism (VCD)

Learn to perform vibrational circular dichroism (VCD) calculations.

  • Tutorial
pKa Prediction with Macro-pKa

Learn how to carry out DFT-based pKa calculations with the Macro-pKa workflow and how to analyze the results it produces.

  • Tutorial
Locating Transition States: Part 2

Demonstrate how to use a known transition state to locate the transition state of a similar reaction.

  • Tutorial
Locating Transition States: Part 1

Locate a transition state (TS) for a typical organometallic reaction via three methods: standard TS search, coordinate scan, and AutoTS.

  • Tutorial
Introduction to Geometry Optimizations, Functionals and Basis Sets

Perform geometry optimizations on simple organic molecules and learn basics regarding functionals and basis sets.

  • Quick Reference Sheet
QM Convergence Monitor

  • Quick Reference Sheet
Ladder Polymer Builder

Featured Webinars

  • Webinar
A paradigm change in the design and optimization of OLED materials using a digital chemistry strategy

In this webinar, we will present the impact of in silico technologies for systematic design, development, and selection of organic optoelectronic materials.

  • Webinar
Leveraging Atomic Scale Modeling for Design and Discovery of Next-Generation Battery Materials

In this webinar, we will demonstrate how Schrödinger’s advanced digital chemistry platform can be leveraged to accelerate the design and discovery of next-generation battery materials with improved properties.

Additional Resources

Online certification courses

Level up your skill set with hands-on, online molecular modeling courses. These self-paced courses cover a range of scientific topics and include access to Schrödinger software and support.

Teaching with Schrödinger

Connect your students to industry-leading molecular modeling software through a web-based platform. Incorporate molecular modeling in the classroom.