Multiwfn official website: http://sobereva.com/multiwfn. Multiwfn forum in Chinese: http://bbs.keinsci.com/wfn
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Hi,
I'm interested in calculating the number of intramolecular hydrogen bonds (IMHB) for a molecule based on its XYZ coordinates. I'm wondering if Multiwfn package offers a feature to help me with this analysis. Thanks.
Best,
Mostafa
Hi Everyone,
I'm wondering if it's possible to output the AIM charges to a file, like other charge methods.
Thanks,
Mostafa
Dear Multiwfn developers,
I've been using the electrostatic potential analysis to calculate the surface areas for some conformations. According to the output, the polar and nonpolar areas are defined based on the absolute value of ESP:
Nonpolar surface area (|ESP| <= 10 kcal/mol):
Polar surface area (|ESP| > 10 kcal/mol):
I'm wondering if this default ESP energy threshold (10 kcal/mol) is based on your experience or the studies in the literature.
Thank you very much.
Best,
Mostafa
It's working. Thank you very much.
Thank you Tian. The problem still persists with the "Multiwfn_3.8_dev_bin_Linux.zip" package. It's resolved for the "Multiwfn_3.8_dev_bin_Linux_noGUI.zip" one.
Thanks,
Mostafa
Hi Everyone,
I'm trying to get the Linux version installed. However, when I unzipped the package (Multiwfn_3.8_dev_bin_Linux.zip), there was only the "examples" folder and the package did not contain the "Multiwfn" and "settings.ini" files. I would greatly appreciate it if you could help with this issue. Many thanks.
Mostafa
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