Hope you are doing fine
I want to create lammps data file using topotools for PDMS which contains three elements ( CH3, O, Si) and I followed the steps and I got the correct data for all including number of atoms, number of angles , etc expect in Bond Coeffs section which should I get two bond coeffs but only one bond I got it. Kindly below is my input commands and data file
PDMS topotool input.tcl (9.8 KB)
pdms-wat27.data (4.2 KB)
pdmsunited.pdb (3.7 KB)
This is what happens when you use commands that don’t exist and ignore the errors you get when issuing such commands. GI-GO.
many thanks Sir I got it