I found a possible bug in the library file gmxtrajectoryreader.cc in votca-csg/scr/csg/libcsg/modules/io.
There in lines 75 and in lines 132 it could be that m[i][j] = _gmx_frame.box[i][j]; instead of m[i][j] = _gmx_frame.box[j][i]; is correct and a possible index switch occured. I am not sure about this. However, when reading in a conf.gro file with non-orthorombic simulation box, the original indices leads to a CG conf.gro file where the xy and yx values are switched! (Could it be that in gmxtopologyreader.cc a similar error occured in line 156 (m[i][j] = gbox[i][j]; instead of m[i][j] = gbox[j][i]; would be correct?) I didn't check this. Cheers Christoph -- 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.
