[AMBER-Developers] [cneale.lanl.gov: [AMBER] Benign typo for a constant in barostats.F90]

From: David Case <david.case.rutgers.edu>
Date: Fri, 24 Mar 2017 09:11:27 -0400

Do people have suggestions about how to handle the issue below? I'm thinking
that this is a good time to make the fix, since we can fold in the new
test outputs into AmberTools17. But it's awkward, since the patch involves
both sander and pmemd. We could release a pmemd update at the same time
we announce AmberTools17; but maybe it is better to wait and release
updates (including test case updates) after the AmberTools17 release.

Suggestions welcome....thx...dac

----- Forwarded message from "Neale, Christopher Andrew" <cneale.lanl.gov> -----

Date: Mon, 19 Dec 2016 21:52:00 +0000
From: "Neale, Christopher Andrew" <cneale.lanl.gov>
To: "amber.ambermd.org" <amber.ambermd.org>
Subject: [AMBER] Benign typo for a constant in barostats.F90

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.

----- End forwarded message -----

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Received on Fri Mar 24 2017 - 06:30:03 PDT
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