[gmx-users] .mdp files
Dr. Y. U. Sasidhar
sasidhar at chem.iitb.ac.in
Thu Sep 19 12:53:24 CEST 2002
subramaniam sivaraman wrote:
> 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.
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.mdp files are to be specified by the user for enrgy minimization, pr
md, full md.
They reflect user's choice of how electroststics is to be handled etc.
A good starting point would be mdp files that come with tuorial in
/usr/local/share/gromacs/tutor ( this is the usual place )
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