[AMBER] Cluster restraints

From: Damiano Spadoni <enxds6.nottingham.ac.uk>
Date: Tue, 28 Jul 2015 17:24:39 +0100

Hi all,

I am working on a quite big tetrameric protein made up by four chains (of course).
Every monomer contains one Fe4-S4 cluster.

I want to define in my MD production step, distance restraints on all the clusters.

I read a lot on amber manuals (and checked literature on the case, but it is not so usual that) but still it is not clear to me how to set them up in the DISANG file and if I got to repeat every IAT parameters 4 times (one per each cluster of the protein) and if I got to define every single bond of the Fe4-S4 cubane.

Thanks in advance for your recommendations and suggestions,

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Received on Tue Jul 28 2015 - 09:30:02 PDT
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