[gmx-users] IN4 molecule type error

Ms. Aswathy S aswathys at amritapuri.amrita.edu
Fri Jan 30 16:27:28 CET 2009

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.

Thanks in advance,

Amrita School of Biotechnology
Dept. Biotechnology
Ext. 3108

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