Hello everyone,

I am using DREIDING force field to run a LAMMPS simulation for a polymeric system. I have created the structure of my system in Materials Studio and ran Dmol3 module to get charges (because I cannot get charges when I convert PDB file of MS to data file in VMD).

Here is the procedure that I am following:

1. Generate structure file in MS

2. Conducte geometry optimization, followed by Dmol3

3. Get .PDB file

4. Convert .PDB file to LAMMPS data file, using VMD, tkconsol

5. Preparing LAMMPS input file to do NPT

My issue is in the second stage, as I do not know how to carry information from that stage to the next stage. Can anybody help me with this issue?

Every help would be appreciated.