Hi everyone, I want to run an Adaptive resolution simulation with GROMACS. Prtaically I want to consider the water molecules in both atomistic and coarse grained representations. I created thje hybrid_spc.itp adding the coarse-grained virtual site, now I want to add the virtual site coordinate ti the coordinate file. Gromacs suggests to do taht with --hybrid option of the csg_map. The problem is that I don't have the --hybrid option..this is what I have: ================================================== ======== VOTCA (http://www.votca.org) ======== ==================================================
please submit bugs to [email protected] csg_map, version 1.2.4 hgid: 831be077efa9 (compiled Sep 18 2014, 20:26:31) votca_tools, version 1.2.4 hgid: 9454b72de1ef (compiled Sep 18 2014, 20:25:47) gromacs, VERSION 4.6.5 (double precision) Map a reference trajectory to a coarse-grained trajectory. This program can be used to map a whole trajectory or to create an initial configuration for a coarse-grained run only. Allowed options: -h [ --help ] produce this help message --top arg atomistic topology file --out arg output file for coarse-grained trajectory Mapping options: --cg arg coarse graining mapping definitions (xml-file) --map-ignore arg list of molecules to ignore separated by ; --no-map disable mapping and act on original trajectory Trajectory options: --trj arg atomistic trajectory file --begin arg (=0) skip frames before this time --first-frame arg (=0) start with this frame --nframes arg process the given number of frames Is it possible that I miss something when I installed VOTCA? This is my sh file: prefix=$SW/votca mkdir -p ${prefix}/src cd ${prefix}/src wget http://votca.googlecode.com/hg/build.sh chmod +x build.sh ./build.sh --prefix ${prefix} tools csg -DWITH_GSL=OFF -DWITH_SQLITE3=OFF -DGMX_DOUBLE=ON -DFFTW3_INCLUDE_DIR=$SW/include -DFFTW3_LIBRARY=$SW/lib/libfftw3.so -DGROMACS_INCLUDE_DIR=$SW/include/gromacs -DGROMACS_LIBRARY=$SW/lib/libgmx_d.so Any suggestions?? Thank you, Francesca -- 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 http://groups.google.com/group/votca. For more options, visit https://groups.google.com/d/optout.
