Total potential energy in MD calculation

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biswarup

Total potential energy in MD calculation

#1 Post by biswarup » Tue Nov 03, 2015 12:14 pm

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 ?

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Re: Total potential energy in MD calculation

#2 Post by admin » Tue Nov 17, 2015 1:30 pm

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}'

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