Hi,
Please don't start new work with software that's no longer support and is
missing over four years worth of performance and correctness fixes. Some of
your problems relate to using commands that use the gmx wrapper binary,
which did not emerge until version 5.0.
Mark
On Wed, Aug 23, 2017 at
Well it seams that you compiled Gromacs with mpi support so now you should run
it with sth. like that: mpirun -np 1 /opt/apps/gromacs/4.6.6/bin/gmx
pdb2gmx_mpi -f 1aki.pdb -o 1AKI_processed.gro -water spceRun:man mpirunfor more
details.
On Wednesday, August 23, 2017, 10:42:47 AM GMT+3, Kashif
dear sir
after installing gromacs on server, I could not able to run the simulation.
It always shows "-bash: command not found".
when I tried to locate the pdb2gmx, it showed the path as-
/opt/apps/gromacs/4.6.6/bin/pdb2gmx_mpi
When I run the following command by using the path as
