[gmx-users] Problem with simulation of aromatic structures in methanol

radhika jaswal jaswalradhika at yahoo.co.in
Sat Nov 7 08:19:05 CET 2009

Respected Sir,

I have problm with simulation of aromatic structures in methanol...the error which comes is like...

checking input for internal consistency...

calling /usr/bin/cpp...

processing topology...

Generated 1284 of the 1485 non-bonded parameter combinations

Cleaning up temporary file gromppu2ZcH8


Program grompp, VERSION 3.3.1

Source code file: topio.c, line: 388

Fatal error:

Invalid order for directive atomtypes, file ""methanol.itp"", line 3


I have checked all the files...and the program runs fine for aliphatic structures....

Please tell me the point where i am making a mistake...

With Regards


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