| 2:11:39 AM PST - Wed, Mar 6th 2013 |
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neb restart
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Hi,
If we set "set qmmm:neb_path_limits react_opt.rst prod_ref.rst", then NWChem will rewrite the qm region coordinates for the depositing rst files sys_neb006.rst, ...., sys_neb010.rst (copy from prod_ref.rst) and reserve the mm region coordinates from product rst file.
If we do not set "set qmmm:neb_path_limits react_opt.rst prod_ref.rst" this line in input file, but specify want to do neb calculation, then the depositing rst file will be found by NWChem as the restart file. Therefore, we can restart or continue to run neb calculation.
Both of all facilitate neb calculation. A good design. Thanks.
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