Illegal pair_coeff command

Hi all.

I’m trying to run the MD simulation for actin.

Psfgen and charmm2lammps were used for data generation.

But when I tried to run the simulation using input script generated by charmm2lammps tool.

It showed error message.

“ERROR: Illegal pair_coeff command (pair_lj_charmm_coul_long.cpp:670)”

I checked the number of atom types and pair coeffs and I couldn’t find any problem.

Can anyone tell me what is the problem?

* I attach input and data file.


  • | (2.63 MB) (762 Bytes)

The problem is that pair_coeff was not defined.


There are pair coefficients defined in the data file, but no space between the word “Pair Coeffs” and the numbers in the data file.

C. W. Jang