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

Albert Sun albert_sun9 at yahoo.com
Sat Sep 27 16:35:01 CEST 2003

Hi, David, 
Thank you for your reply.
I did as you advised,  run  grompp once and
 mv mdout.mdp grompp.mdp
but get " bad comment or file name "
What is the problem?

David <spoel at xray.bmc.uu.se> wrote:
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?
run grompp once
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
> ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++

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