Date: Mon, 15 Mar 2021 17:56:17 -0400
Dear Amber User
I am working on ZN mediated interactions system that are as follow
ZN ion interacts with ---------2 aspartic acids,
ZN ----------O atom of Ligand
ZN ---------- with histidine.
ZN ------------F atom of ligand
I have prepared the smaller and larger model by using
MCPB.py -i 1OKL.in -s 1
This generates a smaller and larger model, I am confused that why the
smaller model showed a bond between ASP and histidine rather than ZN
mediation. Please guide me in this regard. I am attaching the published
interaction system image and my MCPB generated small system images.
Thank you so much.
Best
Rehan
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
(image/png attachment: 1.png)
(image/png attachment: system.png)
(image/png attachment: small.pdb.png)
