[gmx-users] Simple L-J Particles' simulation

[David]

On Fri, 2003-09-26 at 21:15, Albert Sun wrote:
> Hi, David and Gmx users,
> I tested your example file, and found many errors in .mdp file.
> There are a quite number of unknown parameter  lines as I marked with 
> ;????? in the attached .mdp file. 
> and these parameters could not be found in manual ( I am using Gromacs
> 3.1.4)
> Could you advise me how to  solve it?
yes:
run grompp once
then
mv mdout.mdp grompp.mdp
and edit that as you like.

>  
> 
> David.
> ________________________________________________________________________
> David van der Spoel, PhD, Assist. 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://xray.bmc.uu.se/~spoel
> ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++