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khavernathy / mcmd

Monte Carlo and Molecular Dynamics Simulation Package
GNU General Public License v3.0
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Add virial pressure and heat-capacity in MD #8

Open khavernathy opened 7 years ago

khavernathy commented 7 years ago

p84 frenkel -- NVT pressure p85 frenkel -- NVE heat capacity

khavernathy commented 6 years ago

NVT MD pressure (p84 Frenkel) image

NVE MD C_v (p85 Frenkel)

image

NVT MD C_v (p58 Frenkel) image

khavernathy commented 6 years ago

All done except NVT MD pressure via 7e0d4a4a7a60dcae68c673bc5a0220860de07c08

khavernathy commented 6 years ago

another virial pressure eqn

screen shot 2018-03-13 at 5 39 29 pm
khavernathy commented 6 years ago

added pressure calc option to serial MD NVT

khavernathy commented 6 years ago

pressure added for serial NVT via d8394738798df3a18ae9ca338f15cfbb1df5517e

Need to add for GPU or OpenMP implementations.