[gmx-users] Regarding creating a itp for molecule from CGenFF

[Dilip H N]

Hello all,

I want to simulate methylamine with amino acid misture in CHARMM FF, so i
have created methylamine in mol2 format and created the .itp and .pdb files
from the CGenFF (which creates itp in CHARMM FF for GROMACS). and i have
included it in topology file also as:-  #Include "methylamine.itp", have
solvated the system,
But if i give the command for energy minimization:-
gmx grompp -f em.mdp -c abc.gro -p topol.top -o em.tpr
i am getting the error as

NOTE 1 [file em.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 -1252943664
Generated 85052 of the 85078 non-bonded parameter combinations
Generating 1-4 interactions: fudge = 1
Generated 55198 of the 85078 1-4 parameter combinations

ERROR 1 [file Dimethylamine.itp, line 9]:
  Atomtype 7 not found

How can i solve these error..??
-- 
With Best Regards,

DILIP.H.N
Ph.D Student



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