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#1 2022-05-25 18:51:31

alejandro
Member
Registered: 2019-07-31
Posts: 5

Compute the gradient contribution over a specific dihedral

Hi Ignacio and Molcas user,

I am aware of the ALASKA command -SHOW- to print the gradient in cartesian, but how can I get the gradient contribution for a specific dihedral, for instance?. It's possible to extract this information. And another question very related, it is possible to get the gradient printed in internal coordinates?

I appreciate any help you can provide.

Last edited by alejandro (2022-05-26 18:06:21)

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