hi, I was just wondering why it is required to randomize the coordinates of initial model or may be rotate their dihedrals before running the optimization routine (VTFM)... how would the results be affected if i don't randomize?? Actually, my resulting structure becomes worse if i randomize and then optimize rather than directly optimizing. any suggestions?? Secondly, I am not able to use rotate_dihedrals command somehow... it gives an error. if anyone knows how to use it, please tell me what all changes are required to be made before I use this command. The default *.top files give an error at the call, if I just change RAND_METHOD = randomize_dihedrals in __defs.top, and leave everything else as it is. this is an abstract of my log file which shows the segment generating error.
------------------**********------------------------- rotate__517_> Local optimization around Phi setodih_515_> Residues,dihedral type,all-selected,optimized: 605 2 604 574 rotate__517_> Local optimization around Psi chgidih_247E> Internal error: recover____E> ERROR_STATUS >= STOP_ON_ERROR:
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is there anything that I am missing??
yours sincerely, Himanshu Grover