search

TinkerTools / tinker

Tinker: Software Tools for Molecular Design
https://dasher.wustl.edu/tinker/
Other
130 stars 61 forks source link

Calculate elastic modulus #117

Closed libaiiiii closed 2 years ago

libaiiiii commented 2 years ago

I am a new who just started learning Tinker. I want to calculate the elastic modulus of the crystal structure. However I didn't find any examples or commands for calculating the elastic modulus. So how do I calculate the modulus of elasticity?

jayponder commented 2 years ago

Hi, This calculation is not included in any of the Tinker routines, and is not planned for future inclusion. So you will need to write your own code or methods outside of Tinker to compute the modulus of elasticity.