From: hgkrug1_at_gmail.com
Date: Sun Sep 04 2022 - 01:16:02 CDT
Dear All,
I am doing the Qwik QM/MM tutorial at
https://www.ks.uiuc.edu/Research/qmmm/Tutorial/Tutorial.pdf
Everything worked well until the first QM minimization step (page
15/16).
I get an Error: FATAL ERROR: Error running command for QM forces
calculation (error log file - qm.log in th main directory).
I see this problem was reported before (
https://www.ks.uiuc.edu/Research/namd/mailing_list/namd-l.2020-2021/0237.html
) and there was an error with the QM PDB file. I don't see the same
issue with my QM PDB file?
The tar files that were created so far can be found at this link -
https://urldefense.com/v3/__https://stuukznac-my.sharepoint.com/:f:/g/personal/kruger_ukzn_ac_za/EgII-IBVb9BKju9lBt5zD7cBHxsxl5jf2DEtssZJRwqyCw?e=yDpXal__;!!DZ3fjg!-7f-wGbhTVNBcexYtmYC_fItKklb6MpnGNxk0LrVZqAswOkRgu_CbcAul_R4j-FxUCsYM87-YBwOBsot$
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