Re: [AMBER] Glass Transition Temperature

From: David A Case <case.biomaps.rutgers.edu>
Date: Fri, 10 May 2013 11:42:23 -0400

On Thu, May 09, 2013, Hector A. Baldoni wrote:
>
> I want to simulate the Glass Transition Temperature for an amorphous
> indomethacine system ( like in Mol.Phermacetics 2013; 10:102). My question
> is, there is some weight change parameter in the &wt/&end NMROPT section
> which could allow me to increments the applied pressure to the system or
> to varies the cell volume during the dynamics ?

Specific answer: there is no such weight chnage parameter;

General answer: are you sure you are using the right software? Simulating
a phase transition in an amorphous solid is well outside the comfort zone
of Amber....

...dac


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Received on Fri May 10 2013 - 09:00:02 PDT
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