Fellow gmx users,
I am trying to create a topology file for TFE using the olpsaa/l force field to simulate a peptide in a mixed solvent. I created a molecule.itp file (as it was suggested in the manual), a molecule.gro file for TFE and I was able to place the several TFE and water molecules in a box.
When I ran grompp before equilibrating the system, the program was expecting a topology file, so I created one instead of the .itp file. After trying grompp once again, I received an error message that read:
-------------------------------------------------------
Program grompp, VERSION 3.3.1
Source code file: toppush.c, line: 1180
Fatal error:
Incorrect number of parameters - found 4, expected 6 or 12.
-------------------------------------------------------
My topology file is attached to this message. I left the second dihedral parameters blank since there are no planar entities in TFE, and the [ pairs ] have a value of zero since the opls forcefield calculates 1-4 interactions by scaling.
Could you suggest any changes to my topology file?
Thank you in advance,
Michael Owen
tfe_mike.top
Description: tfe_mike.top
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