Argyrios Karatrantos wrote:
HI gromacs users,
in order to simulate Argon fluid i use epsilon=m=sigma=1, so the
parameters for the LJ are 4.000 4.000
the question is what reduced time step (t*) is appropriate for MD, what
coupling methods for temperature and pressure and what the value for
nrexcl for the Ar atoms
chapter 2 in the manual.
how many bonds does Ar have?
thanks in advance
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David.
________________________________________________________________________
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596, 75124 Uppsala, Sweden
phone: 46 18 471 4205 fax: 46 18 511 755
[EMAIL PROTECTED] [EMAIL PROTECTED] http://folding.bmc.uu.se
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