Hello
I have a problem with " vibrational calculations " with the DISCOVER module using the force field PCFF .
* When launching the calculation on the relaxed structure PPT, always an error message appears (the image in the document attached erreur.doc ) . I looked for the cause of this message but I have not found .
* another error message pops up for PpBMA structure:
:
"Discover terminated by signal : SIGSEGV (segmentation violation ) ."
* To discover the structure Cytop module interrupts and does not want to do calculations , Still an error message appears: " randomSeed is set to 3132
Line 7: BTCL > autoEcho off
Error : error while autoloading "begin" : wrong # args : should be " source fileName "
while executing
"begin forcefield PCFF = " "
Total time used by DISCOVER : Dry 0.06
Completion Date : Sun Apr 20, 2014 3:12:12 p.m.
Exiting Discover: An ERROR has occurred!
These problems are blocking my progress . I will be grateful if you could help me to find the solution.
Attached the relaxed structures .