Just as a side note: build.sh can also build and install gromacs. $ ./build.sh gromacs
Patrick, I guess you have a non-standard version of gromacs, right? So just run: $ ./build.sh -U gromacs and then overwrite the "gromacs" directory with your own gromacs version and execute $ ./build.sh gromacs Possibly you have to add the --clean option to the build.sh command line. Cheers, Christoph Am 11. Oktober 2011 14:12 schrieb Valentina <[email protected]>: > Oh, sorry, I read topol.tpr at the beginning. > > I had a similar problem before. This may be useful? > http://groups.google.com/group/votca/browse_thread/thread/d24203fb92647bb9 > > Valentina > > > On Oct 11, 12:52 pm, Patrick Kiley <[email protected]> wrote: >> I seem to remember that there used to be a --conf-opts option for build.sh >> that enabled me to build static libs. Does this still exist? I just tried >> using it, but it doesn't seem to be recognized. >> >> Patrick >> >> >> >> >> >> >> >> On Tue, Oct 11, 2011 at 12:48 PM, Patrick Kiley <[email protected]> wrote: >> > Dear all, >> >> > Sorry, that was a mistake on my part. I am actually using the .tpr files. >> > The command was: >> > csg_boltzmann --top topol.tpr --cg map5-gly-pro-pro.xml --excl --trj >> > traj.trr >> >> > sorry for the confusion. >> >> > Patrick >> >> > On Tue, Oct 11, 2011 at 12:40 PM, Sebastian Fritsch < >> > [email protected]> wrote: >> >> >> Hello Patrick, >> >> >> you need to use the topol.tpr which is the binary form of the topol.top. >> >> To get the .tpr you have to run the gromacs preprocessor (grompp). >> >> >> -Sebastian >> >> > Dear all, >> >> >> > I have recently recompiled GROMACS on my machine, and therefore have >> >> > needed to recompile VOTCA. >> >> >> > Here is how I did it: >> >> > 1) source gromacs >> >> > 2) sudo ./build.sh -R -dcu --release 1.2.1 --prefix=/home/votca/ >> >> > tools csg >> >> >> > This finishes with no errors, so I thought everything should be OK. >> >> > However, when I run this command: >> >> > csg_boltzmann --top topol.top --cg map.xml --excl --trj traj.trr >> >> >> > I get this error: >> >> > an error occurred: >> >> > input format not supported: topol.top >> >> >> > To me this means I have somehow compiled without GMX support, but how >> >> > could this be and how can I fix it? One other thing, I have compiled >> >> > gromacs with static libs, so maybe I need to tell the build script >> >> > this explicitly? >> >> >> > Thanks for any help you can give, >> >> >> > Patrick Kiley >> >> >> -- >> >> You received this message because you are subscribed to the Google Groups >> >> "votca" group. >> >> To post to this group, send email to [email protected]. >> >> To unsubscribe from this group, send email to >> >> [email protected]. >> >> For more options, visit this group at >> >>http://groups.google.com/group/votca?hl=en. > > -- > You received this message because you are subscribed to the Google Groups > "votca" group. > To post to this group, send email to [email protected]. > To unsubscribe from this group, send email to > [email protected]. > For more options, visit this group at > http://groups.google.com/group/votca?hl=en. > > -- Christoph Junghans Votca Core Developer Web: http://www.votca.org -- You received this message because you are subscribed to the Google Groups "votca" group. To post to this group, send email to [email protected]. To unsubscribe from this group, send email to [email protected]. For more options, visit this group at http://groups.google.com/group/votca?hl=en.
