MD simulation cell angles fixed

GULP
1

Dear Dr. Gale,

I would like to confirm if it is possible set a MD simulation in GULP where only a,b,c cell parameters can change, an NPT-like ensemble, but with cell angles fixed.
I have already performed geometry optimizations like this, but if I understood the documentation correctly, this is not possible for MD.
If it is possible, can you give me a hint on how to set up the input?

Best regards!
Alexa

2

Hi Alexa,
If you add the keyword “ortho” then this will fix the angles while letting the cell go, either for optimisation or MD.
Best regards,
Julian

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