Re: Calculating macroscopic properties

From: Mark Abraham (
Date: Mon Apr 30 2007 - 21:51:49 CDT wrote:
> I have parametrised a pyroglutamic acid residue using CHARMm27 topology /
> parameters, and I wanted to test what I have against experimental
> properties. Is there a way to calculate things like melting point in NAMD,
> or do I need to use something else?

If you can define it in terms of microscopic properties, then yes, you
can do it with NAMD if you sample well enough. Find a statistical
mechanical definition of a melting point and work out how to simulate to
measure that.


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