QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: sandy1593 on January 10, 2019, 14:45

Title: Molecular Dynamics:constant strain simulation in "molecule configuration"
Post by: sandy1593 on January 10, 2019, 14:45

I cannot find any option to apply strain on the molecule, the pre-strain hooks in the manual works on the box boundary. please help

Title: Re: Molecular Dynamics:constant strain simulation in "molecule configuration"
Post by: Petr Khomyakov on January 10, 2019, 15:41

I think you should first define what it means to strain a single molecule. You can always move atoms comprising the molecule in the Builder, see https://docs.quantumwise.com/tutorials/builder_manual/builder_movetool/builder_movetool.html, and then do geometry optimization constraining (fixing) some selected atoms.

For example, if you have a linear molecule A-B-C, you may then stretch it by moving atom A and B apart,  then do geometry optimization of the stretched molecule with atoms A and C fixed at their positions - the constraints can be set in the OptimizeGeometry.