[gmx-users] Reduced LJ Units
saipooja at gmail.com
Wed Jun 9 00:05:52 CEST 2010
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
How about the values of P reported in bar? How does one convert that to
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).
Quaerendo Invenietis-Seek and you shall discover.
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