Re: [AMBER] Unwrapping in MSD calculations with pytraj/cpptraj

From: Daniel Roe via AMBER <amber.ambermd.org>
Date: Tue, 9 Aug 2022 15:44:18 -0400

On Tue, Aug 9, 2022 at 3:15 PM Cianna Calia <ccalia.ucsd.edu> wrote:
>
> Do diff.1.dat and diff.2.dat come out the same for you?

Yes, they're identical except for the header:

$ diff diff.1.dat diff.2.dat
1c1
< #Time D1[R] D1[X] D1[Y] D1[Z] D1[A] 
---
> #Time               D2[R]        D2[X]        D2[Y]        D2[Z]        D2[A]
> My current test system has 9620 waters; the 100 ns trajectory is > 23 GB which makes attaching it a little hard. Let me see if I can reproduce the issue using a shorter, sparser version of my traj and if I can then I will share that.
Understood, thanks! I can also look into trying to make my traj
available to you to try. How was your cpptraj compiled?
-Dan
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Received on Tue Aug 09 2022 - 13:00:05 PDT
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