22 Mar
2012
22 Mar
'12
7:54 a.m.
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