Re: [AMBER] Cpptraj: PC1 and PC1 as function of residue number calculation

From: Daniel Roe <>
Date: Wed, 13 Feb 2019 08:06:42 -0500


The question is a little vague, but I'll try to give as much info as I
can. Currently the only way I can think of is to calculate your
covariance matrix for CA atoms only, which will give you approximate
per-residue PC values for things like 'projection', 'modes fluct',
'modes displ', etc. It could be worth looking into expanding this
functionality in the future.


On Tue, Feb 12, 2019 at 2:31 PM Fulbabu Sk <> wrote:
> Dear Amber users,
> I have amber simulation trajectory and I want to calculate PC vs residue
> plot. How to calculate that ?
> _______________________________________________
> AMBER mailing list

AMBER mailing list
Received on Wed Feb 13 2019 - 05:30:02 PST
Custom Search