AMBER: NMR structure as initial structure

From: Siddharth Rastogi <>
Date: Mon, 4 Aug 2008 23:40:54 -0700

Dear Amber users,
 I have a problem.
I have to do Molecular dynamics of a protein (whose NMR structure is
recorded at pH=4.5 and T=32 C.)
 Whether I can use directly that as the initial structure to run simulation
or I have to maintain pH constant that is (pH=4.5) and run the simulation.

Thanks in advance,

Siddharth Rastogi

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Received on Wed Aug 06 2008 - 06:07:31 PDT
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