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General
COSMO-RS, COSMO-SAC, UNIFAC
COSMO result files
The COSMO-RS program
Polymers with COSMO-RS(-SAC)
Pitzer-Debye-Hückel long-range electrostatic correction
The UNIFAC program
Pure compound property prediction
Solvent Optimization
Scripting with COSMO-RS
pyCRS: a python wrapper around FastSigma and PropPrediction
Python scripting for COSMO-RS with PLAMS
AMSprep: construct an ADF COSMO results file
CRSprep: generate (multiple) COSMO-RS jobs
AMSreport: generate report
KF utilities for COSMO-RS
Scripting Examples
Advanced scripting examples with PLAMS/pyCRS
Required Citations
Keywords
FAQ
COSMO-RS
Documentation
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COSMO-RS
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Scripting with COSMO-RS
Scripting with COSMO-RS
¶
pyCRS: a python wrapper around FastSigma and PropPrediction
pyCRS contents
Python scripting for COSMO-RS with PLAMS
General Information
Executing the code from the command line
Specifying a problem type
Inputting Compounds
Specifying mole fractions, temperatures, and pressures
Running jobs
Reading the results of a job
Plotting results
Examples
AMSprep: construct an ADF COSMO results file
CRSprep: generate (multiple) COSMO-RS jobs
AMSreport: generate report
KF utilities for COSMO-RS
KF browser
kf2cosmo and cosmo2kf
pkf, cpkf, dmpkf, udmpkf
Scripting Examples
Example: COSMO result files
Example: COSMO-RS parameters and analysis
Example: COSMO-RS properties
Example: The COSMO-RS compound database
Example: pKa values
Example: Polymers