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howto
Table of Contents
HOWTOs
Installation
Basic Topics
Advanced Topics
Applications / Case Studies
HOWTOs
Please feel free to contribute a HOWTO page, click
here
for instructions.
Installation
How to Compile CP2K
How to Compile CP2K with CUDA Support
How to Compile and Install CP2K with PLUMED
How to Compile and Install CP2K on Windows with Cygwin
How to Compile and Install CP2K on Mac
Basic Topics
How to use the Wiki
How to Calculate Energy and Forces
How to Converge the CUTOFF and REL_CUTOFF
How to run QE types of calculations with CP2K and SIRIUS
How to run Geometry Optimization
How to run Molecular Dynamics
How to run MP2 Calculations
How to ask a question on Google groups
How to run GEMC calculations
Advanced Topics
How to calculate vibrational spectra from AIMD
with CP2K and
TRAVIS
(Updated 2018).
Lossless compression of trajectories and Cube files - the bqb format
.
How to run Born-Oppenheimer MD with regions connected to thermal baths using Generalised Langevin MD
How to generate the input reference manual
How to build with profile guided optimization
How to generate STM images from CP2K simulation
How to fit RESP charges in CP2K
How to perform DFT+NEGF transport calculations with CP2K and OMEN
How to run DFT with local resolution-of-the-identity in CP2K
How to run QM/MM simulations for biochemical systems
How to run IC-QM/MM simulations for interface systems
How run with Shifter / Docker
How to perform constrained DFT (CDFT) simulations
How to run simulations with PAO-ML
How to run KG calculations
Applications / Case Studies
Example published work using CP2K
howto.txt
· Last modified: 2021/01/12 14:57 by
oschuett
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