Dear users,
I need to simulate a large system of epoxy polymer using Lammps and Dreiding force field. I’ve built my model in Accelrys Materials Studio, however don’t know how to convert it to initial lammps data file. I’m familiar with msi2lmp, however I didn’t find dreiding.frc file for msi2lmp for my current job. I wonder if there is dreiding.frc file out there. please help me with this issue.
Thanks
Behrouz
Dear users,
I need to simulate a large system of epoxy polymer using Lammps and Dreiding
force field. I've built my model in Accelrys Materials Studio, however don't
know how to convert it to initial lammps data file. I'm familiar with
msi2lmp, however I didn't find dreiding.frc file for msi2lmp for my current
job. I wonder if there is dreiding.frc file out there. please help me with
this issue.
you should have one with your materials studio installation. after
all, you needed to have assigned the suitable atom types.
mind you msi2lmp makes a lot of assumptions about the functional form
and the numbers of parameters for a force field, so it may not even be
able to produce output that is correct for dreiding.
that being said, it should be rather straightforward to take the
dreiding force field paper and take one of the class 1 .frc files that
ship with msi2lmp and write a custom file for yourself. if you can
then produce and few test examples, please send it to me or steve, so
we can include it into the distribution.
thanks,
axel.