[AMBER] iron-sulphur clusters

From: Ayesha Fatima <ayeshafatima.69.gmail.com>
Date: Thu, 3 Feb 2022 16:01:31 +0300

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
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Thu Feb 03 2022 - 05:30:02 PST
Custom Search