Reply To: Abinitio Calculations – typical parameters

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November 12, 2010 at 8:29 am #4665
Anonymous

    Thank you for your suggestion ..please advise me how to proceed with ( -nstruct 10000 with -abinitio:relax parameter or without it). In addition, how to proceed from 10000 structure to single out most probable structure.

    I have a long confusion, how to validate the structure predicted in abinitio protocol without crystal structure availability ( please advice me any parameter, any tools ect)