[AMBER] DPPC simulation temperature

From: <gsottile.unq.edu.ar>
Date: Wed, 06 Jul 2016 18:15:35 -0300

Dear All, 

  I want to simulate a protein embedded in a DPPC bilayer. I would like to
run the calculations at 310K in order to be close to physiological
conditions. However, I have been warned that using such a temperature could
cause some troubles since it is close to the transition temperature between
the gel and liquid phases (316K). Therefore the membrane could fail to
equilibrate. Is that true? Should we use a lower temperature? What is the
maximum temperature that we could use?

  Alternatively: what parameters computed from a MD simulation of the whole
system (protein+membrane) should we check to ensure that the membrane is
equilibrated at the selected temperature.

thanks in advance

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Received on Wed Jul 06 2016 - 14:30:04 PDT
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