Amber users,
I have been unable to submit a QMMM NEB calculation due to the following error in the .out file:
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.
Sincerely,
Keith Van Nostrand
Received on Mon Sep 14 2009 - 13:35:49 PDT
