[gmx-users] gromacs.org_gmx-users Digest, Vol 121, Issue 82

munubas at yahoo.com munubas at yahoo.com
Sun May 18 20:02:56 CEST 2014

Mr Jacob,

That 300 K =  26.850 C which is equal to normal human body temperature at normal  atmosphere.

But 310 K = 36.850 C which is not the normal body temperature.

So, 300 K is better choice to simulate your protein-ligand.


On Sunday, 18 May 2014, 3:11, "gromacs.org_gmx-users-request at maillist.sys.kth.se" <gromacs.org_gmx-users-request at maillist.sys.kth.se> wrote:

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Today's Topics:

   1. Temperature of protein-ligand systems (Jacob Babinec)


Message: 1
Date: Sun, 18 May 2014 05:25:13 -0400
From: "Jacob Babinec" <jsb332 at drexel.edu>
To: gromacs.org_gmx-users at maillist.sys.kth.se
Subject: [gmx-users] Temperature of protein-ligand systems
Message-ID: <fcccd8bd5a60d.53784439 at drexel.edu>
Content-Type: text/plain; charset=us-ascii

Dear Gromacs users,

I have been debating about what temperature I should use for my protein-ligand simulation. I have seen majority of people in the literature use 300 K; however, this confuses me because 310 K is body temperature. Can anybody lead me in the right direction?

Thank you very much,

Jacob Babinec


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