[gmx-users] LJ fluid

[David van der Spoel]

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
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://folding.bmc.uu.se
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