On 12/4/13 9:50 AM, panzu wrote:
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"

You need to define a parent force field before you can define molecules. See Chapter 5 of the manual.


[ system ]

[ molecules ]
  _I0L 10

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Justin A. Lemkul, Ph.D.
Postdoctoral Fellow

Department of Pharmaceutical Sciences
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University of Maryland, Baltimore
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jalem...@outerbanks.umaryland.edu | (410) 706-7441

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