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[ESPResSo] pbc wrap

From: Salvador Herrera Velarde
Subject: [ESPResSo] pbc wrap
Date: Tue, 08 Jun 2010 17:56:46 -0500


Thanks Olaf and Tristan for your suggestions. I really appreciate it.

As suggested by Tristan I have modified the vmd_plg.tcl file, and now VMD versions 1.8.6 and 1.8.7 start without error messages.

Also, as I mentioned in my previous email, I have generated some  pdb files using the ESPResSo command:
writepdbfoldtopo "$ident.vmd[format %04d $j].pdb (Variant 3 in the user's guide section 9.3.2)
However, although the command "pbc unwrap" works fine,  I still have the problem with pbc wrap (both versions).
missing operand at address@hidden
in _expression_ "....282137802222821e-8 + address@hidden + *0.0"
Any idea or suggestion how to fix this problem?  I have attached the first 10 pdb files and vmd_animation.script.

Thanks a lot,

Best whishes,


Attachment: pdb-file.tar.gz
Description: GNU Zip compressed data

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