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[lammps-users] Reg: Intercation energy of co2 dimer and its atomic interactions
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[lammps-users] Reg: Intercation energy of co2 dimer and its atomic interactions


From: Zeeshan Ahmed <zeeshan.ahmed@...5589...>
Date: Mon, 7 Aug 2017 14:02:06 +0530

I have used ab initio MO to calculate the interaction energy of CO2 dimer of different configurations at various distances. My question is how to get C-C, C-O and C-O atomic interactions from the obtained energy graph as I need them to create input file for LAMMPS. Also, the interaction energies curves obtained for different CO2 dimer configurations are different (i.e for two parallel co2 molecules, for T shapes of two co2 molecules etc). So how to extract LJ parameters i.e., sigma and epsilon from these obtained interaction energies of CO2 dimer. Please help


Regards,
Zeeshan Ahmed
PhD Student (Mechanical Engineering)