latest
Links
Go back to ioChem-BD central
User guide
Create module walktrough
Uploading content into Create
Publish a dataset into Browse
Generating reports
Video tutorials
Installation guide
System requirements
Steps prior installation
Installation procedure
Creating users and groups
Publishing endpoints definition
Post-installation steps
Advanced system configuration
FAQ
General usage
Administration
Errors
Data conversion
How to use this help?
Feature matrix
From chemical codes to CML
ADF
AMS
Amber
CASTEP
header
setup
parameters
step
final
timing
castep.cell
castep.geom
Gaussian
GROMACS
GronOR
LAMMPS
MOLCAS
MOPAC
Orca
QuantumEspresso
Turbomole
VASP
From CML to HTML5 report
Conversion test dataset
ioChem-BD
Docs
»
From chemical codes to CML
»
CASTEP
Edit on GitHub
CASTEP
ΒΆ
header
setup
cell
atoms
symmetry
parameters
step
final
cell
mulliken
enthalpy
timing
castep.cell
castep.geom
Read the Docs
v: latest
Versions
latest
stable
Downloads
html
epub
On Read the Docs
Project Home
Builds
Free document hosting provided by
Read the Docs
.