[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)?

22 Mar 2012


      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?
Thanks,
Valerio

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[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)?