Aspirin

Free energy calculation of aspirin polymorphs

Useful links

• Set up environment regarding plumed and lammps
• Master class
• Plumed examples
• Instruction on Collective variables

Our own script

pip install --upgrade git+https://github.com/qzhu2017/PyXtal.git@master

analysis.py provides a short utility to

• parse the MD trajectory files
• compute the q-series parameter for each molecule/dimer center
• plot the histogram for the q values

Structures

The crystal structures can be found here