[gmx-users] IN4 molecule type error

Justin A. Lemkul jalemkul at vt.edu
Fri Jan 30 16:43:35 CET 2009

Ms. Aswathy S wrote:
> Dear Gromacs users,
> I am a new user of gromacs. I was trying the Enzyme- Drug complex tutorial for a test run and i have ended up with following error. Please try to help me
> creating statusfile for 1 node...
> Back Off! I just backed up mdout.mdp to ./#mdout.mdp.90#
> checking input for internal consistency...
> calling /usr/bin/cpp...
> TEST1/trp.top:12:9: error: #include expects "FILENAME" or <FILENAME>
> cpp exit code: 256
> Tried to execute: '/usr/bin/cpp  -I/usr/local/gromacs/share/top -DFLEXIBLE TEST1/trp.top > gromppVEFM2b'
> The '/usr/bin/cpp' command is defined in the .mdp file
> processing topology...
> Generated 1284 of the 1485 non-bonded parameter combinations
> Excluding 3 bonded neighbours for Protein_A 1
> Cleaning up temporary file gromppVEFM2b
> Fatal error: No such moleculetype IN4
> Can you please tell me what could be the reason for this? Please help me.

You haven't properly included the relevant .itp file, hence the message:

TEST1/trp.top:12:9: error: #include expects "FILENAME" or <FILENAME>


> Thanks in advance,
> Aswathy
> Amrita School of Biotechnology
> Dept. Biotechnology
> Ext. 3108
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Justin A. Lemkul
Graduate Research Assistant
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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