I think there's a minor typo in Amber16 src/pmemd/src/barostats.F90:
! p*dV (6.02204d-2 / 4184.0d0 converts from bar*A^3/particle to kcal/mol)
pv_work = pres0 * (uc_volume - orig_vol) * 6.02204d-2 / 4184.0d0
Where I presume 6.02204d-2 was intended to be 6.02214d-2 ?
There's in some cases a truncated version of Avogadro's constant, e.g.:
barostats.F90: ! converts dyne.A^2/cm to kcal/mol (2.390057e-27 * 6.022e23)
but I can't see any reason to have a value of 6.02204d-2 coming from 1e-25 N/m * Avogadro's constant.
Not complaining. Just posting so it can get fixed.
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Received on Mon Dec 19 2016 - 14:00:03 PST
