Re: [AMBER] cpptraj msd of center -of-mass motion

From: Daniel Roe <>
Date: Tue, 12 Nov 2019 11:22:29 -0500


I think what you want is the 'perres' keyword (and associated
keywords). This will calculate the no-fit RMSD of individual residues
after doing a global fit. See the manual for full details.


On Mon, Nov 11, 2019 at 9:11 PM 조준범 <> wrote:
> Hi all,
> Is there any method to calculate the msd of center-of-mass of many residues?
> I tried it through the mask ":TEO|:CEO|:EEO", but I don't think the result
> is desirable.
> I wand to see the msd of whole PEO chain.
> Any advice would be grateful.
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Received on Tue Nov 12 2019 - 08:30:03 PST
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