GROMACS version: All versions GROMACS modification: Yes/No Here post your question I have problem when installing all versions of Gromacs and get error with “make” command. This happens when I am trying to install all versions of gromacs as you see below: … … … [100%] Building CXX object api/nblib/CMakeFiles/nblib.dir/listed_forces/calculator.cpp.o [100%] Building CXX objec…

GROMACS version: GROMCAS 2020.4 (CPU version, MPI-enabled) GROMACS modification: No I was trying to use Gromacs wrapper on a supercomputer node on Bridges-2. On the login node, where mpirun is not required, Gromacs wrapper worked just fine. It was just that the GROMACS commands were decorated with the suffix _mpi. (For example, instead of using gromacs.editconf, I had to use grom…

GROMACS version:2018.1 GROMACS modification: No Hello I have a homogenous lipid bilayer containing 128 lipid molecules. I need to create index files for all of the 128 lipid molecules individually. For the 1st lipid molecule index file the 1st and the 5th carbon need to be selected to describe a vector. Similarly for 128 such lipid molecules 128 index file needs to be created.…

GROMACS version: 2018.3 GROMACS modification: No I tried calculating van hove correlation function using the gromacs module gmx van hove but all I got figure attached with this issue. The command that I used is : gmx vanhove -f traj_nopbc.trr -s traj.tpr -n index.ndx -om vanh_ow.xpm -or vanhove_ow_r.xvg -ot vanhove_ow_t.xvg van_ow.xvg (996 Bytes) I am a bit confused with the …