I transferred my structural information from Materials Studio to a lammps data file based on pcff in Materials Studio 7 and by using msi2lmp.exe tool in lammps v. 10 May. Now, I have the data file ready.
What about the input file; that is, what should be the style and args of the following commands in the input file:
bond_style ?
angle_style ?
dihedral_style ?
improper_style ?
pair_style ?
pair_modify ?
pair_coeff ?
special_bonds ?
Are they all defined in the data file? or for instance, pair_style lj/class2 command can be applied since pcff is a class2 force field ?
There are LAMMPS doc pages for all of those commands.
I suggest you read them and figure out which options are
the best choice for the simulation you want to perform, e.g.
to match a previous Materials Studio model. No one
else is going to figure that out for you.
I transferred my structural information from Materials Studio to a lammps
data file based on pcff in Materials Studio 7 and by using msi2lmp.exe tool
in lammps v. 10 May. Now, I have the data file ready.
What about the input file; that is, what should be the style and args of
the following commands in the input file:
Are they all defined in the data file? or for instance, pair_style
lj/class2 command can be applied since pcff is a class2 force field ?
please have a closer look at the data file. if you are using a current
version of msi2lmp and a current version of LAMMPS, you should have
suitable suggestions for the styles matching the coefficients (which are
already included in the data file based on your conversion) and LAMMPS will
print a warning, if you make a different choice.
for the rest, you have to look up the force field description and use what
is documented for that. this is outside the scope of what LAMMPS will/can
do for you.