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.CA". (Untested)
...dac
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Received on Mon Jul 06 2009 - 11:14:40 PDT
