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[lammps-users] Reg: total energy of co2 dimer
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[lammps-users] Reg: total energy of co2 dimer

From: Zeeshan Ahmed <zeeshan.ahmed@...5589...>
Date: Fri, 18 Aug 2017 16:00:04 +0000

Dear all,

I have built a system with fix boundary conditions containing two CO2 molecules at different geometries to calculate the total energy of the system. I want to check whether the parameters from LB mixing rule gives the correct energy or not by comparing the total energy values obtain from DFT. When I varied the distance from 2 Angstrom to 6 Angstrom without doing any optimization to calculate the energies , the values varies from 1496 kcal/mol at 2.5 Angstrom to -1.9 kcal/mol at 6 Angstrom. I have used fix rigid/nve keeping force and torque flags equals to zero to simply calculate the total energy of the two molecule system.  I was expecting the energy values to fluctuate around 1496 to 1480 kcal/mol, so that I can do paramterization of sigma and epsilon obtained from LB mixing rule. Please help!
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