Dear all,
I am using msi2lmp to build my lammps data file with PCFF force field. I have been confused about the atomic charge assigned by PCFF. Considering the concept of bond charge increment, I do not know the charges defined in PCFF file of material studio are the ones that must be used in the atomic system or I must do some calculations to determine real atomic charges. for example in the following case is the charge of atom c bonded to atom h equal to -0.053 or not?
c h -0.053 0.053
Thank you so much for any reply.
Mina Sedighi
Dear all,
I am using msi2lmp to build my lammps data file with PCFF force field. I have been confused about the atomic charge assigned by PCFF. Considering the concept of bond charge increment, I do not know the charges defined in PCFF file of material studio are the ones that must be used in the atomic system or I must do some calculations to determine real atomic charges. for example in the following case is the charge of atom c bonded to atom h equal to -0.053 or not?
c h -0.053 0.053
please note, that this is not a LAMMPS question.
if you want to know more about how PCFF charge assignments work, you need to study the relevant publication(s) describing that force field.
axel.
Thank you for your reply and sorry for asking irrelevant question. Could you please attach me a file related to definition of atomic charge in PCFF?
Regards,
Mina
Dear all,
I am using msi2lmp to build my lammps data file with PCFF force field. I have been confused about the atomic charge assigned by PCFF. Considering the concept of bond charge increment, I do not know the charges defined in PCFF file of material studio are the ones that must be used in the atomic system or I must do some calculations to determine real atomic charges. for example in the following case is the charge of atom c bonded to atom h equal to -0.053 or not?
c h -0.053 0.053
please note, that this is not a LAMMPS question.
if you want to know more about how PCFF charge assignments work, you need to study the relevant publication(s) describing that force field.
axel.
Thank you for your reply and sorry for asking irrelevant question.
Could you please attach me a file related to definition of atomic charge in PCFF?
no. i have no time to do other people’s literature research.
axel.