[modeller_usage] How can I get MolPDF of an existed PDB file of an model
To:
Subject: [modeller_usage] How can I get MolPDF of an existed PDB file of an model
From: Yun He <>
Date: Sun, 4 Jun 2006 10:14:25 +0800
Organization: Institute of Biophysics Chinese Academy of Sciences
Reply-to:
When I use automodel class to generate N models, the energy MolPDF of every
model will be displayed in the log file, e.g.
===========================================
>> Summary of successfully produced models:
Filename molpdf
----------------------------------------
T0291.B99990001.pdb 2029.54651
T0291.B99990002.pdb 2719.03467
T0291.B99990003.pdb 2009.53479
T0291.B99990004.pdb 2688.20435
T0291.B99990005.pdb 2311.00342
===========================================
But, sometimes, after the models got be refined by some other means, how can I
get those changed molpdf by handling the existed PDB files, rather than to
involve the automodel class again to rebuild such models?
I think "examples/commands/energy.py" in node151.html of the manual may help
me, but I wonder whether the molpdf got by this method is identical to that
recorded in log file.