VMD-L Mailing List

From: Harini S H (harinih_at_iisc.ac.in)
Date: Tue Jan 28 2025 - 05:19:31 CST

Dear all,
          I am using FFTk module in VMD1.9.4a in conjunction with Gaussian 16 RevC to parameterise a positively charged small molecule (40 atoms)
          In the Charge optimisation step, I get the following error:
            "Optimization completed. -- Stationary point found. No Mulliken charges found."
             though the Mulliken charges are listed in the log files of the water-interaction data.
          The only other information I have in the debug file is
            'ffTK has halted on error. The optimizer has returned an empty result, indicating an abnormal termination.'
          From similar queries in the forum, I gathered it might be a version incompatibility issue. Hence, I had tested it with the Gaussian versions available to me (G16 RevC and G09 RevA) along with older VMD versions (1.9.3 and 1.9.2) but to no avail.
          Any help is much appreciated. I can share the log files if required.
Regards,
Harini