[gmx-users] Atomistic Simulation

panzu sergio.panzuela at estudiante.uam.es
Wed Dec 4 15:51:26 CET 2013

The thing is when I tray to use the grompp comand:

bash >> g_grompp  -f grompp.mdp -c tolu.pdb -p topol.top
Back Off! I just backed up mdout.mdp to ./#mdout.mdp.5#

NOTE 1 [file grompp.mdp]:
  nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, setting
  nstcomm to nstcalcenergy

Program g_grompp, VERSION 4.5.7
Source code file: /builddir/build/BUILD/gromacs-4.5.7/src/kernel/topio.c,
line: 656

Fatal error:
Syntax error - File tolu.itp, line 58
Last line read:
'[ moleculetype ]'
Invalid order for directive moleculetype
For more information and tips for troubleshooting, please check the GROMACS
website at http://www.gromacs.org/Documentation/Errors

I do not why it crashes ... This is how my topol looks like

#include "tolu.itp"

[ system ]

[ molecules ]
 _I0L 10

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