MOE - Getting Started 

In a few simple steps, set-up and begin submitting your molecular simulations and virtual screens from any MOE workstation.  GridMarkets will then securely run your submissions at scale - and accelerate delivering the results to a  folder that you designate.   The video that follows provides an overview of the setup process.

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MOE Set-Up

1.  Create your free GridMarkets account. Then ten (10) free credits will be added to your account to trial our drug discovery service. (Qualified MOE users will receive 200 free trial credits.)  These credits expire if unused +14 days from account creation.​ 

2.  Download Envoy (which includes our SLV plug-in for submitting from the MOE interface) for your operating system (for install tips, see the "Getting Started Guide" video below).

3.  Optional: If you prefer to use a Command Line Interface (CLI), also download our CLI:

Envoy: Setup Suggestions

A few suggestions to keep in mind when setting up Envoy for MOE:

1) Your operating system . . .

  • Mac users: Requires High Sierra (OSX 10.13.6) or higher.  If you are presented with a security warning on open then please right-click and Open the app,

  • Windows users: Please run the installer under an Administrator account or right-click to “Run as Administrator”.  A reboot may be required to complete the installation.

2) Before launching Envoy . . .

  • ensure the following firewall ports are open: HTTPS port 443, and 5000, 5001 & 8003 to,

  • some virus protection software, particularly Kaspersky and Windows Defender, can block Envoy so you may also need to disable them or whitelist gm-envoy.exe locally on port 8090.

3) If you cannot login . . .

  • open a shell or command prompt and run telnet 8003 (or 5000 or 5001) to make sure you can connect.

4) If you are still having issues . . .

5) Envoy release notes . . .

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Amber antibody design Bioinformatics biologics design CCG Cheminformatics cloud molecular modeling simulation dynamics computational chemistry computer aided molecular design Docking drug discovery GROMACS MOE Molecular protein Modeling NAMD virtual ligand screening biologics biologics design biologists biotechnology Chemical Computing Group crystallographers dna modeling Drug Discovery Software fragment-based discovery gpu accelerated molecular simulations Ligand Receptor ligand-based design Medicinal Chemistry medicinal chemists moesaic molecular dynamics simulations in the cloud molecular operating environment molecular simulation molecular simulations in the cloud molecular visualization peptide modeling peptides pharmaceutical pharmacophore Discovery Protein Analysis Protein Modeling Protonate States QSAR rna modeling Scaffold Replacement simulation simulations small molecules structural bioinformatics structural biology structure database structure-based design virtual screening vls openeye orion computational drug discovery