[gmx-users] grompp erro

Albert mailmd2011 at gmail.com
Sun Jan 19 17:17:01 CET 2014

I am running command: grompp -f sample.mdp -c merge.pdb -p topol.top -o 
input.tpr -n

but it failed with following messages:

NOTE 1 [file sample.mdp]:
   Setting nstcalcenergy (100) equal to nstenergy (50)

NOTE 2 [file sample.mdp]:
   nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, setting
   nstcomm to nstcalcenergy

Generated 71623 of the 71631 non-bonded parameter combinations
Generating 1-4 interactions: fudge = 1
Generated 45719 of the 71631 1-4 parameter combinations

ERROR 1 [file topol.top, line 23560]:
   No default U-B types

thank you very much.


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