[gmx-users] .mdp files

David van der Spoel spoel at xray.bmc.uu.se
Thu Sep 19 12:41:05 CEST 2002

On Thu, 2002-09-19 at 12:12, subramaniam sivaraman wrote:
> Hi,
>   If I am interested in running the preprocessor
> grompp, is it necessary for us to supply the
> grompp.mdp file for that( since it is input, opt) and
> I would like to know whether the grompp.mdp file can
> be used along with any protein of our interest. Is it
> the correct way to give grompp.mdp as input file and
> generate for eg. x.mdp of our interest. Advance thanks
> for the help. Also, please suggest how to generate the
> full.mdp for the proteins of our interest.
easiest is:
touch grompp.mdp
mv mdout.mdp grompp.mdp

the new file contains all the options

>                              s.sivaraman
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Groeten, David.
Dr. David van der Spoel, 	Biomedical center, Dept. of Biochemistry
Husargatan 3, Box 576,  	75123 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://zorn.bmc.uu.se/~spoel

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