[gmx-users] Reduced LJ Units

Sai Pooja 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
reduced units?

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.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20100608/e2540cf0/attachment.html>

More information about the gromacs.org_gmx-users mailing list