[gmx-users] Reduced LJ Units

Mark Abraham mark.abraham at anu.edu.au
Wed Jun 9 00:34:47 CEST 2010

----- Original Message -----
From: Sai Pooja <saipooja at gmail.com>
Date: Wednesday, June 9, 2010 8:07
Subject: [gmx-users] Reduced LJ Units
To: Discussion list for GROMACS users <gmx-users at gromacs.org>

> Hi,
> I have trouble searching mailing lists so I apologize if this has already been answered in some query.> 
> If sigma=epsilon=mass=1 is specified in .top file then for specifying  T*=1 in the Thermostat does one need to set ref_t ~ 120 ? > 
> Similarly, to specify ref_p for the Barostat, is there a similar conversion factor?> 
> How about the values of P reported in bar? How does one convert that to reduced units?

Does manual table 2.4 help?
> I ask this because I have currently specified ref_t =120 as explained in the Gromacs manual. However this gives me a pressure value(in bars) which is much much larger than the one I had expected in reduced units (by a factor of about 50-60).
Are you measuring pressure over long enough time? See http://www.gromacs.org/Documentation/Terminology/Pressure


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