[AMBER] Query regarding NVT ensemble with less restraint on solute

From: Hirdesh Kumar <hirdesh.iitd.gmail.com>
Date: Sat, 29 Jan 2011 14:15:50 +0530

Hi All,
I heated my system (protein of 329 residues) gradually over a period of
50,000 steps using ntt=3 and gamma_ln = 1.0, with a weak restraint on the
solute (i.e. 5 kcal/mol). Is there any need to remove the restraint slowly
using NVT ensemble further or I should directly proceed to NPT ( without any
restraint on solute) ensemble as the restraint applied during heating was
very slow.

Give me your opinion.

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Received on Sat Jan 29 2011 - 01:00:04 PST
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