Dear all,
I am trying to simulate Fe-Fe hydrogenases.
I looked at the mailing list and found some references to parametrization
of the clusters. I have looked at the paper mentioned for parameterizatoion
and i see the three models. However i would like to parametrise myself too.
In doing that I dont have gaussian but have spartan and can use the R.E.D
server also, i think.
I have 2 questions
1) But i am not sure about the multiplicity. I opened the structure in
Avogadros and Chimera, but I can see the charge but no multiplicity.
2) for the parameterisation, should the the whole structure should be
uploaded?
Can someone guide?
Thank you so much
Best regards
ayesha
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Received on Thu Feb 03 2022 - 05:30:02 PST
