Computational Chemistry

Contact: Professor Jonathan D. Hirst
  Room A49
School of Chemistry
University of Nottingham
University Park, Nottingham
NG7 2RD
Phone +44 115 951 3478
FAX +44 115 951 3562
eMail jonathan.hirst@nottingham.ac.uk

 

Unix material

Coursework Assignments

Assessment feedback from previous year

linking ccp1gui and GAMESS

CCP1GUI Tutorial (salicylic acid)

Lecture 1

Lecture 2

Lab Session #2

Lecture 3

Condor (unix cluster) instructions

Lecture 4

Primer on Molecular Dynamics Simulations

The CHARMM Water Tutorial

Lecture 5

Lecture 6

More on CHARMM for Assignment 3 - lab session 5

F14CCH FAQ (new)