Log in / create account
Search
Navigation
Home
Science
Benchmarks
Download
Documentation
Projects
News
Forum
FAQ
Other Software
Development
SEARCH
TOOLBOX
LANGUAGES
Forum Menu
Page
Discussion
View source
History
modified on 7 October 2010 at 14:50 ••• 111,871 views
QMMM
From NWChem
Revision as of 14:50, 7 October 2010 by
WikiSysop
(
Talk
|
contribs
)
(
diff
)
← Older revision
|
Latest revision
(
diff
) |
Newer revision →
(
diff
)
Jump to:
navigation
,
search
Introduction
Topology and Restart Files
Prerequisites
QM region definition
Solvation
Permanent Constraints
Input File
QM Parameters
MM Parameters
QM/MM Parameters
Single Point Calculations
Ground State Energy and Gradient
Excited State Energy
Properties
ESP Charge Analysis
Potential Energy Surface Analysis
Optimization
Transition States
Hessians and Frequency
Reaction Pathway Calculations with NEB
Dynamics
Free Energy Calculations
Appendix
Conversion from AMBER program parameter files to NWChem|
