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>
-Justin
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
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
========================================
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