I need to plot the Total potential energy vs. time steps after MD calculation. In OSZICAR, I found two energy values; E and F. Which one should I consider as the total potential energy value ?
Thanks
Total potential energy in MD calculation
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Re: Total potential energy in MD calculation
F is the total energy including also the contribution from thermostat.
The potential energy is the fifth item in the line displayed upon
grep F OSZICAR | awk '{print $5}'
The potential energy is the fifth item in the line displayed upon
grep F OSZICAR | awk '{print $5}'