[gmx-users] Incorrect number of parameters in improper dihedral
Debadutta Prusty
debaduttaprusty1.2015 at u.northwestern.edu
Tue Jul 17 02:35:13 CEST 2018
Hi everyone,
I ran an energy minimization run on a single polymer chain. On running the
gmx grompp -f .mdp ...., I get the following error message:
"ERROR 1 [file topol.top, line 1486]:
Incorrect number of parameters - found 3, expected 2 or 4 for Improper
Dih."
The corresponding line(line 1486) in the topology file is:
; ai aj ak al funct c0 c1
c2 c3
8 7 1 15 2 improper_X_CA_Y_Z
The entry containing the definition of this forcefield in the ffbonded.itp
(I am using opls all atom force field) file is
; X-CA-Y-Z improper torsion. CA is any ring carbon in pyridine
#define improper_X_CA_Y_Z 180.0 10.460 2
The topology file for the above polymer was generated by using the command
pdb2gmx(it operated on the pdb file of the polymer chain).
Please help me out.
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