[gmx-users] Grompp errors while changing combination rules
apramita.chand at gmail.com
Tue Jul 17 11:40:18 CEST 2018
I had enquired earlier about the steps for changing combination rules in
GROMOS ff. As I understood from your answers, if I am to take combination
rule 3, I can put sigma and epsilon for my atomtypes under the C6 and C12
columns in ffnonbonded.itp and these numbers will be interpreted as sigma
and epsilon when I specify the combination number. Also, I don't need to
add anything in the non-bonded params section as the interactions will be
automatically calculated. I have specified the 'gen-pairs'=yes in the
defaults section for this purpose. But when I try to minimise the system I
get the message:
Too many warnings (2862), g_grompp terminated.
If you are sure all warnings are harmless, use the -maxwarn option.
WARNING 2862 [file ffnonbonded_modified.itp, line 2927]:
Too few parameters on line (source file
/builddir/build/BUILD/gromacs-4.5.7/src/kernel/toppush.c, line 820)
I had taken the exact same system and files with combination rule 1 and the
simulation ran smoothly.
What could be the problem? Is there anything I have missed out ?Should I
use the maxwarn option?
Your help will be highly appreciated.
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