About Atom Type Order #33
Description
Dear Pysimm Developer,
Thank you so much for your contributions to Pysimm, which is a very useful tool in the MD simulation area.
I have one question about the atom-type order of data that generated by pysimm. Actually, I have many frames of my system in the Materials Studio platform, and I randomly choose two frames in one trajectory and save them as .mol2 file. But when I convert these two .mol2 file to lammps data file with pysimm, the atom type sequence is different in the generated two data files, like the following picture.
And my command is just like this:
from pysimm import system, lmps, forcefield
p = system.read_mol2('frame1.mol2')
p.apply_forcefield(forcefield.dreiding.Dreiding(),charges='gasteiger' )
p.write_lammps('frame2.data')
Do you know how to solve this problem? Many thanks in advance.
Best,
Yang