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

[David]

On Sat, 2003-09-27 at 16:33, Albert Sun wrote:
> 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 "
Oh dear, I hope you're not running windows. Please upgrade to Linux in
that case, otherwise check spelling.
>  
> What is the problem?
>  
>  
> Thanks
>  
>  
>  
> 
> 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?
>         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
>         >
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-- 
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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