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. 2022 Mar 17;156(11):114114. doi: 10.1063/5.0082548

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FIG. 1. — The finite-difference validation of the analytical virial expressions in the xx direction. (a) is for the flexible case and (b) is for the rigid body case. x axis refers to the proportional changes of simulation box dimension in the x direction. The star on the y axis is the analytical virial value given by Eqs. (19) and (22), respectively. The finite-difference values were obtained using Eq. (4). Testing along the yy and zz directions are available in the supplementary material. An additional set of testing was also conducted for a 4096-water box, available in the supplementary material.