[gmx-users] NPT and NVT eqquilibruim - membrane simulation

Shima Arasteh shima_arasteh2001 at yahoo.com
Sat Oct 6 09:15:55 CEST 2012

 In my own, I want to simulate POPC-water and then insert a protein in it. Then run a new simulation for my new system. 
I got the starting structure from Prof.Klauda website. Then dear Peter provides this link to get some useful files: http://uab.hyperfine.info/~pcl/files/popc36/
Regarding to the pblished paper, written by Peter, NPT equilibration had been done. I also followed them and did the NPT. But now, I'm wondering when NPT is needed to be done and when NPT & NVT are both needed?

Thanks for your suggestions.


----- Original Message -----
From: Christopher Neale <chris.neale at mail.utoronto.ca>
To: "gmx-users at gromacs.org" <gmx-users at gromacs.org>
Sent: Saturday, October 6, 2012 10:24 AM
Subject: [gmx-users] NPT and NVT eqquilibruim - membrane simulation

The answer depends on what you are doing and where you got your starting structure. 
Please provide more information.
Generally, if you are in doubt, then do NVT prior to NPT. Nevertheless, going straight to NPT is often ok.

-- original message --

I'd like to know if it is necessary to run NVT and NPT equilibrium on a membrane-water system? Would only the NPT be sufficient? How can I understand it?

Thanks in advance.


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