Amber users,
�
� I have been unable to submit a QMMM NEB calculation due to the following error in the .out file:
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Parameters:
number of beads���������� =���� 32
number of classical atoms =��� 587
temperature (Kelvin)����� =�� 300.00
ASSERTion 'ierr.eq.0' failed in pimd_init.f at line��� 320.
I have attached files related to the calculation.� This includes the prmtop file, reactant (start) and product (end) inpcrd files.
amber10-neb_sa1_ig2k.bat was used to submit the calculation.
Output files are also included with error messages.
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Sincerely,
Keith Van Nostrand
Received on Mon Sep 14 2009 - 13:35:49 PDT
