Comments (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!
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from transformato.