Hi I have some problems to generate correct structure files in xplor-nih. Minimization of original pdb file stops with very high bond/angle/improper energies and error message:
--------------- cycle= 35 ------ stepsize= 0.0000 -------------- | Etotal =2675.554 grad(E)=17.466 E(BOND)=175.944 E(ANGL)=863.045 | | E(DIHE)=0.000 E(IMPR)=1998.340 E(VDW )=-150.215 E(ELEC)=-211.560 | ----------------------------------------------------------------------- %POWELL-ERR: Line search abandoned There is no such problem generating structure file from the sequence. Does anyone know what is the problem? Thanks Tomasz Cierpicki
