Hello:
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.
Albert
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