VMD-L Mailing List
From: Axel Kohlmeyer (akohlmey_at_cmm.chem.upenn.edu)
Date: Thu Apr 10 2008 - 18:19:12 CDT
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- In reply to: L. Michel Espinoza-Fonseca: "change residue name and write a trajectory file"
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On Thu, 10 Apr 2008, L. Michel Espinoza-Fonseca wrote:
MEF> Hi all,
MEF>
MEF> I want to create a new trajectory from a pdb-formatted trajectory
MEF> using VMD. The problem I'm facing is that I'm trying to write the new
MEF> trajectory with one residue having a different name (i.e., THR by
MEF> FOO). I was trying to do the following:
MEF>
MEF> set all [atomselect top all frame all]
MEF> set res [atomselect top "resid 10" frame all]
MEF> $res set resname FOO
MEF> animate write pdb new_trajectory.pdb $all
MEF>
MEF> However, every time I run these lines I get the following error: ERROR
MEF> > Invalid molecule id 0
MEF>
MEF> Do you have any ideas on how to solve this issue?
don't use the "$all" or use "sel $all"
in the animate write. if you're lazy
just write from the GUI...
cheers,
axel.
MEF> Thanks!
MEF> Michel
MEF>
-- ======================================================================= Axel Kohlmeyer akohlmey_at_cmm.chem.upenn.edu http://www.cmm.upenn.edu Center for Molecular Modeling -- University of Pennsylvania Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323 tel: 1-215-898-1582, fax: 1-215-573-6233, office-tel: 1-215-898-5425 ======================================================================= If you make something idiot-proof, the universe creates a better idiot.
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