[gmx-users] ERROR :: Atomtype LC3 not found : KALP-15 in water tutorial

Seketoulie Keretsu sekekeretsu at gmail.com
Tue Oct 8 14:27:15 CEST 2019


Dear Expert,

While doing the KALP15 in DPPC tutorial, I came across this error. I have
tried google search for solutions but couldn't resolve it. Would appreciate
if you would kindly let me know how to move forward:
INPUT COMMAND: gmx grompp -f minim_inflategro.mdp -c system_inflated.gro -p
topol.top -r system_inflated.gro -o system_inflated_em.tpr

OUTPUT ERROR:
ERROR 1 [file dppc.itp, line 7]:
  Atomtype LC3 not found

Full error message:

 gmx grompp -f minim_inflategro.mdp -c system_inflated.gro -p topol.top -r
system_inflated.gro -o system_inflated_em.tpr


NOTE 1 [file minim_inflategro.mdp]:
  With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
  that with the Verlet scheme, nstlist has no effect on the accuracy of
  your simulation.

Setting the LD random seed to -474520607
Generated 165 of the 1596 non-bonded parameter combinations

ERROR 1 [file dppc.itp, line 7]:
  Atomtype LC3 not found


There was 1 note

-------------------------------------------------------
Program:     gmx grompp, version 2018.4
Source file: src/gromacs/gmxpreprocess/toppush.cpp (line 1390)

Fatal error:
There was 1 error in input file(s)

Thank you - Seke


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