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Alternate system inputs about transformato HOT 1 OPEN

ljmartin avatar ljmartin commented on July 17, 2024
Alternate system inputs

from transformato.

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JohannesKarwou avatar JohannesKarwou commented on July 17, 2024 1

Hi,

Sorry for the late response!

Other input than CHARMM-GUI should not be a problem if you use CGenFF. In this case, you only need to provide a psf file and crd file in the folder called openmm.

Yes you are correct, currently we use the psf file and modify it during the process, this is all done with parmed. I think it should be doable to implement support for the amber force field by reading in the corresponding topology (as far as I understand AMBER, that would be the parm7 file).
I'm currently working on supporting AMBER, but this might take some time. Feel free to take a look at the corresponding PR #116 - input or feedback is always appreciated!

from transformato.

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