So you want to set up a lab

Here is how I would set up a computational lab, one that could join the worldwide docking.org network.

• • • DRAFT IN PROGRESS***

Tier 0 - Requirements and assumptions

This page describes setting up a full research lab. We describe the minimum setup, plus options for expansion. The entry level assumes you can spend: $20K on servers and $2K on a workstation. You need someone with system administration experience for 100 hours (3 weeks) for the initial set up, and then 1 day a month for maintenance.

Tier 1 - Physical level

We describe an entry level system that can be easily expanded.

Tier 2 - Operating System level

• Centos 6.3.
• configure network
• DNS
• Foreman
• Perimeter security.
• Passwords.
• SGE

Add a new node to the cluster

How to spin up a new virtual machine

Add new disk to the cluster

Configure new disk

Tier 3 - "Middleware" level

Set up middleware for a computational drug discovery lab.

• SGE
• CCP4
• Chimera and PyMol

Tier 4 - Computational Pharmacology Application Software - Server side

DOCK 3.7

SEA

DOCK Blaster

ZINC

Here is how to set up ZINC from scratch on a new cluster.

• create database
• install software and web interface
• test

Tier 5 - Compuational Pharmacology Application Software - Client side

PyMol

Chimera

Knime

Marvin

InstantJChem

Tier 6 - Operations

Monthly maintenance tasks.

Backups

Security Review

Software upgrades