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
