Assigning atomic charges in PCFF force field

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1

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

2

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.​

3

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.​

4

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.
​