AMBER Archive (2008)

Subject: AMBER: NMR structure as initial structure

From: Siddharth Rastogi (siddharthrastogi08_at_gmail.com)
Date: Tue Aug 05 2008 - 01:40:54 CDT

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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