You signed in with another tab or window. Reload to refresh your session.You signed out in another tab or window. Reload to refresh your session.You switched accounts on another tab or window. Reload to refresh your session.Dismiss alert
I recently obtained the code via git clone https://github.com/MobleyLab/alchemical-analysis.git
The file /samples/gromacs/output_11steps/screen_printout.txt contains a block of text below:
The total change in free energy estimated using MBAR method located at the bottom of this file is 20.017320 +- 0.608113 kJ/mol.
However, I got (slightly) different results when I applied the script /alchemical-analysis/alchemical_analysis/alchemical_analysis.py to the data set located at /alchemical-analysis/samples/gromacs/data/3-methylindole-11steps
Below is the corresponding text from locally generated results:
The total change in free energy estimated using MBAR method is 20.021332 +- 0.727413 kJ/mol.
All the numbers in results.txt also seem to differ from the pre-made output file by a small amount.
Is this behavior expected? It appears to me that all the numbers in column N above should be 501, since each xvg file contains 501 data points. Or is there any change in the way the code determines data correlation?
The text was updated successfully, but these errors were encountered:
I recently obtained the code via
git clone https://github.com/MobleyLab/alchemical-analysis.git
The file
/samples/gromacs/output_11steps/screen_printout.txt
contains a block of text below:The total change in free energy estimated using MBAR method located at the bottom of this file is 20.017320 +- 0.608113 kJ/mol.
However, I got (slightly) different results when I applied the script
/alchemical-analysis/alchemical_analysis/alchemical_analysis.py
to the data set located at/alchemical-analysis/samples/gromacs/data/3-methylindole-11steps
Below is the corresponding text from locally generated results:
The total change in free energy estimated using MBAR method is 20.021332 +- 0.727413 kJ/mol.
All the numbers in
results.txt
also seem to differ from the pre-made output file by a small amount.Is this behavior expected? It appears to me that all the numbers in column N above should be 501, since each xvg file contains 501 data points. Or is there any change in the way the code determines data correlation?
The text was updated successfully, but these errors were encountered: