EDHquantum Wikia

Quantum chemical software is powerful, flexible and ... often extremely hostile to users. This wiki is about hints and tricks that I have found useful for

1. Quantum chemical software

2. Programming (often rather simple things that i tend to forget)

3. A few rules of thumb (not all related to quantum chemistry)

Description and Overview
Quantum chemical software is powerful, flexible and ... often extremely hostile to users. This wiki is about hints and tricks that I have found useful for:

1. Quantum chemical software
 * Maestro (from Schrödinger Inc.)

2. Programming (often rather simple things that i tend to forget) 3. Some rules of thumb
 * r|PON Parameterization
 * AMBER
 * Setup of Protein (Amber equilibration)
 * Comqum
 * Comqum-X
 * Big-QM
 * VMD
 * Jmol
 * ssh and related
 * DALTON
 * MOLCAS (including QCMaquis)
 * Miscellaneous
 * Maquis DMRG software in MOLCAS
 * MOLCAS
 * Git
 * Turbomole
 * Compilers
 * Protein reaction barriers