AMBER Archive (2009)

Subject: Re: [AMBER] PCA for CA of specific resiudes

From: case (
Date: Thu Jun 25 2009 - 07:27:01 CDT

On Thu, Jun 25, 2009, Patrick Gedeon wrote:

> To do PCA for all the c-alphas I am using the following commands using
> ptraj:
> *matrix covar name covmat out covmat_ca.dat @CA*

> How do I alter this so that it is for all the c-alphas of only specific
> residues (ex c-alphas of [residues 10-20 and residues 45-50]) ?

See the atom selection information in the ptraj manual. Sounds like you
should just change "@CA" to ":10-20,45-50_at_CA". (Untested)


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