Jack Shultz wrote:
I preped this ligand using acpypi followed by grompp
grompp -f em.mdp -c ligand_GMX.gro -p ligand_GMX.top
I tested this .tpr file on my server. WheI had another computer run it
I get the following message. However we are using the same versions of
gromacs.
Back Off! I just backed up md.log to ./#md.log.2#
-------------------------------------------------------
Program mdrun, VERSION 4.0.5
Source code file: tpxio.c, line: 1643
Fatal error:
Can not read file topol.tpr,
this file is from a Gromacs version which is older than 2.0
Make a new one with grompp or use a gro or pdb file, if possible
-------------------------------------------------------
I'd say it's evident that if the file is not corrupted (use gmxcheck),
the GROMACS installations weren't the same (unmodified) version.
Reproduce the conditions and run grompp -h to inspect the version.
Perhaps you are having a problem with a shared-library mismatch.
If you have such an old version of GROMACS around, either uninstall it
and retire the sysadmin, or send the computer to a museum :-)
Mark
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