[gmx-users] Complication of errors, .itp file regarding

RAHUL SURESH drrahulsuresh at gmail.com
Sun Dec 17 14:18:28 CET 2017

Dear all

Let me put forth the thing first. I have generated the parameter file using
fftk(structure.par) and derived the respective topology file(structure.top)
using topotools of vmd. Now to get the itp fiule, I manually copied the
necessary data from structure.top and made structure.itp file.

For the command
* "gmx grompp -f em.mdp -c solv.gro -p alz.top -o ions.tpr"*
 I get so many warning and errors.

WARNING 1 [file THC.itp, line 3]:
  Overriding atomtype CG2D1

WARNING 31 [file THC.itp, line 37]:
  Overriding Bond parameters.

WARNING 35 [file THC.itp, line 111]:
  Overriding U-B parameters.

*69 warning messages*

ERROR 1 [file THC.itp, line 158]:
  Encountered a second block of parameters for dihedral type 9 for the same
  atoms, with either different parameters and/or the first block has
  multiple lines. This is not supported.

*47 error messages*

and finally

*Fatal error:number of coordinates in coordinate file (solv.gro,
31285)             does not match topology (alz.top, 31330)*
Please make it simple.

*Rahul Suresh*
*Research Scholar*
*Bharathiar University*

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