2016-10-17 9:07 GMT-06:00  <mbu2015...@gmail.com>:
> Hi all,
>
> I am trying to get my head around on to run votca with gromacs input files.
>
> These are the following steps i am following in the installation -
>
> prefix=/usr/local/votca
> sudo mkdir -p ${prefix}/src
> cd ${prefix}/src
> sudo curl -O
> https://raw.githubusercontent.com/votca/buildutil/master/build.sh
> sudo chmod +x build.sh
> sudo ./build.sh --prefix ${prefix} --minimal -DWITH_FFTW=ON -DWITH_GSL=ON
> -ud
> gromacs tools csg
>
> added the following files to by bashrc and bash_profile respectively -
>
> source /usr/local/votca/bin/GMXRC
> source /usr/local/votca/bin/VOTCARC.bash
>
> I am not trying to run the spce tutorial. I generated the tpr file using the
> grompp command and inputs as given the the "atomistic" folder of spce
> tutorial.
> I have also run an mdrun of the same to generate trr and confout.gro files.
>
> When i try mapping -
> csg_map --top topol.tpr --trj confout.gro --out CG-conf.gro --cg water.xml
>
> I get the following error -
> an error occurred:
> input format not supported: topol.tpr
>
> Can someone please tell me where i am going wrong ..
See Sikandar's Email from earlier today, but in short you will have to
add -DWITH_GMX=ON to build.sh command line to get support for tpr
files.

Christoph
>
> Thanks for your time.
>
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-- 
Christoph Junghans
Web: http://www.compphys.de

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