[AMBER] Building crystal structures

From: Ali Khodayari <ali.khodayari.student.kuleuven.be>
Date: Thu, 15 Nov 2018 20:28:52 +0100

Dear Amber users,


I am trying to build a crystalline cellulose structure in amber. I tried to
use "sequence" to build a chain of glucose in tleap using GLYCAM_06j-1 force
field as follows:


cellulose = sequence {ROH 4GB 4GB 4GB 4GB 0GB}

set cellulose tail cellulose.6.O4


The question is, how can I use this chain to produce a crystal having the
lattice parameters of cellulose. In other words, is there a proper way to
build a 6*6 structure, using the above-mentioned chain, satisfying the
lattice parameters of crystalline cellulose?


Thank you in advanced.

Kind regards,


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Received on Thu Nov 15 2018 - 11:30:03 PST
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