[AMBER] How to define NO SHAKE

From: Sindrila Dutta banik <sindrila.duttabanik.yahoo.com>
Date: Tue, 2 Jul 2013 20:28:58 +0800 (SGT)

Dear All,

I am simulating a protein system using SHAKE algorithm for the bonds which involve H atom (using ntc = 2). Now I want to exclude a bond between 12230 and12245 (involve H atom) from this SHAKE. As I understood from the manual that I have to use  "noshakemask" for this. But I could not understand how to apply this in the input. Like the following way-

ntc=2 .12230 @12245

With best regards

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Received on Tue Jul 02 2013 - 05:30:04 PDT
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