The data in the examples/md directory is not up to date and might not work properly. The QA directory QA/tests has various MD cases that are used to test the code. I would recommend you try those:
QA/tests/crown
QA/tests/ethanol
QA/tests/had
QA/tests/k6h2o
QA/tests/na_k
QA/tests/trypsin
Thanks,
Bert
Quote:Wjb0920 Sep 3rd 2:26 pmHi everyone,
In NWChem examples, there is a MD job named crown.nw to perform thermodynamics integration. I run crown.nw job wtith my computer, but I got NAN in crown_ti.out file for Derivative Error term. What are reasons for this situation?
Thank you in advance.
Jingbo |