[modeller_usage] Is it possible to calculate energy for the given structure with MODELLER's C API and derivative with respect to all coordinates (x, y, z)?
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Subject: [modeller_usage] Is it possible to calculate energy for the given structure with MODELLER's C API and derivative with respect to all coordinates (x, y, z)?
From: Valerio Lupperger <>
Date: Thu, 22 Mar 2012 16:08:49 +0100
Hi,
I use MODELLER (9.10) in a c-program like in
http://salilab.org/modeller/manual/node456.html. As input I have one
structure and its restraints. Is it possible to calculate energy for the
given structure with MODELLER's C API and derivative with respect to all
coordinates (x,y,z)? And if so, how is it possible?