----- Original Message ----- From: Sai Pooja <[email protected]> Date: Wednesday, June 9, 2010 8:07 Subject: [gmx-users] Reduced LJ Units To: Discussion list for GROMACS users <[email protected]>
> 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 Mark
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