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
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