[AMBER] A General Question with regards to the NVT & NPT ensembles in MD Simulations

From: Yip Yew Mun <yipy0005.gmail.com>
Date: Fri, 5 Jul 2013 16:12:36 +0800


It's kind of a newbie question, but I wish to ask what's the difference between using the NVT & NPT ensembles in MD simulations, especially in the case of proteins? Because I seem to be running simulations under the NPT ensembles and I don't seem to know why. So I wish to know what quantities am I trying to measure when I use different ensembles in MD simulations?


Yip Yew Mun
Graduate, Masters
Chemistry and Biological Chemistry
School of Physical and Mathematical Sciences
Nanyang Technological University

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Received on Fri Jul 05 2013 - 01:30:03 PDT
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