AMBER: Ptraj | Multiple trajout commands?

From: Ian <ian2craig.gmail.com>
Date: Fri, 30 May 2008 09:39:23 +0100

Hello All,

Is it possible to use multiple trajout commands to produce multiple output
trajectories in ptraj? I would like to input my trajectory once, but output
it at two different points during processing, e.g.:

trajin input.trj
strip :WAT
trajout output1.trj
strip :K+
trajout output2.trj

If I run this (ptraj v9.0), I just get "output2.trj" with *both* waters and
ions stripped out.

I found an old post (2006?) suggesting that it would be nice to have the
option of using multiple trajout commands. If it is already implemented, how
do I set it up? If not, I guess I just have to use multiple ptraj scripts ..

Many thanks,

Ian.

-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber.scripps.edu
To unsubscribe, send "unsubscribe amber" (in the *body* of the email)
      to majordomo.scripps.edu
Received on Sun Jun 01 2008 - 06:07:49 PDT
Custom Search