Hello
My name is Taehwa, a PhD student in University of Michigan.
I am trying to convert *.car and *.mdf files from Material studio to lammps file.
I succeeded to convert a model using cvff to lammps file but I couldn’t convert the same model but using pcff. When using cvff, the data file was made and every information from material studio was saved. But when using pcff, the the data file was like below.
Running msi2lmp v3.9.8 / 06 Oct 2016
Forcefield: Class II
Forcefield file name: …/frc_files/pcff.frc
Output is recentered around geometrical center
Output contains style flag hints
System translated by: 0 0 0
Reading car file: AN6_pcff.car
Reading mdf file: AN6_pcff.mdf
Building internal coordinate lists
Reading forcefield file
Get force field parameters for this system
Unable to find bond data for n n
How can I convert the model using pcff?
Thank you
Hello
My name is Taehwa, a PhD student in University of Michigan.
I am trying to convert *.car and *.mdf files from Material studio to
lammps file.
I succeeded to convert a model using cvff to lammps file but I couldn't
convert the same model but using pcff. When using cvff, the data file was
made and every information from material studio was saved. But when using
pcff, the the data file was like below.
Running msi2lmp v3.9.8 / 06 Oct 2016
Forcefield: Class II
Forcefield file name: ../frc_files/pcff.frc
Output is recentered around geometrical center
Output contains style flag hints
System translated by: 0 0 0
Reading car file: AN6_pcff.car
Reading mdf file: AN6_pcff.mdf
Building internal coordinate lists
Reading forcefield file
Get force field parameters for this system
Unable to find bond data for n n
How can I convert the model using pcff?
you'll probably need to update msi2lmp to better support pcff. there are
several sections in the pcff force field file, that msi2lmp currently
ignores, and for my inexperienced eye (i don't recall using materials
studio ever), it looks like your input needs those features (e.g.
#auto_equivalence #bond_increments and so on, everything tagged with
pcff_auto). unfortunately, this is not a trivial task, as it requires C
programming skills, knowledge about the PCFF force field and knowledge
about as well as access to materials studio). i only have the first.
axel.