On Tue, Feb 11, 2020, ALAMGIR KHAN wrote:
>I am working on a covalent inhibitors in tyrosine kinases, for this I have to do the MD simulation by amber software, the pdb i used has iD 4HCU, in the pdb there is lagand name 13l covalent bonded to cystine 442. I want to parametrize this covalent bond but i am getting no success and for this i follow the tutorial
I'm not familiar with that tutorial. You could try this one, from the
Ambrer web site:
http://ambermd.org/antechamber/pro4.html
(Note that in your case you won't need to generate both conformers).
Or, try this one:
http://ambermd.org/tutorials/basic/tutorial5/index.htm
...good luck....dac
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Received on Tue Feb 11 2020 - 05:00:02 PST
