From NWChem
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| 10:22:00 AM PDT - Tue, May 8th 2012 |
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Hello everyone. Nowadays I'm running NWChem to calculate free energy difference between
two similar system configuration.
I tried to see the result by typing
grep free <output file name>
then I found the message like
current free energy difference NaN NaN
current free energy difference -Infinity Infinity
current free energy difference -Infinity 0.385625
current free energy difference -Infinity 0.404288
current free energy difference -Infinity 0.566782
current free energy difference -Infinity 0.682560
current free energy difference -Infinity 0.766234
...... ...... ......
Total free energy difference (kcal/mol): -Infinity
I got "NaN" and "Infinity".
My question is...
What does it mean? What should I do? Why I got such result?
(I think this is not correct result since my system configuration is not so complicated)
There is two column in the output from grep command. (after "current free energy difference" column)
What's the meaning of each column?
Thank you very much in advance. 
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Edited On 10:23:40 AM PDT - Tue, May 8th 2012 by Yjleedaniel
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