2016-10-17 9:07 GMT-06:00 <[email protected]>: > 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. > > -- > You received this message because you are subscribed to the Google Groups > "votca" group. > To unsubscribe from this group and stop receiving emails from it, send an > email to [email protected]. > To post to this group, send email to [email protected]. > Visit this group at https://groups.google.com/group/votca. > For more options, visit https://groups.google.com/d/optout. -- Christoph Junghans Web: http://www.compphys.de -- You received this message because you are subscribed to the Google Groups "votca" group. To unsubscribe from this group and stop receiving emails from it, send an email to [email protected]. To post to this group, send email to [email protected]. Visit this group at https://groups.google.com/group/votca. For more options, visit https://groups.google.com/d/optout.
