Hi all -
I've been attempting to run IBI in VOTCA in conjunction with Gromacs in a two different ways and have run into errors with both of them, so I would appreciate some advice: 1. Attempt 1: Compiled VOTCA with Gromacs 2016.4 which was compiled with MPI and double precision (the executable is therefore gmx_mpi_d). VOTCA doesn't seem to be able to find this executable as it's looking for one called "gmx". 2. Attempt 2: Compiled VOTCA with Gromacs 2018.4 which was compiled without MPI for all executables except mdrun and in single precision, so there is a "gmx" executable and an "mdrun_mpi" executable. When VOTCA runs, it calls "gmx mdrun" rather than the parallelizable "mdrun_mpi," which works but doesn't take advantage of the parallelization of Gromacs. So my question boils down to how to tell VOTCA what the Gromacs executables it's using are named, and whether different names can be specified for pre-processing (grompp) and actually running md simulations (mdrun). Thanks, Kate -- 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.
