VMD-L Mailing List

From: Joel Subach (mjsubach_at_alumni.ncsu.edu)
Date: Mon Aug 26 2024 - 10:03:14 CDT

amendment below link to all large files within Dropbox, please let me know
if inaccessible, thanks:)

https://urldefense.com/v3/__https://www.dropbox.com/scl/fo/a6k0ca2vh5xjvbwl6b975/ACT62oKb8-OALAAZBPxZd1c?rlkey=7jklkzb47j9iw913op8swljb3&st=nls2p66h&dl=0__;!!DZ3fjg!5VCg4b5GyZolgj76Xa0PSs_0OkIHqq6u_CYxaDBlKhj6eK1BeXrJ5XoRDX-Z0jwmQs16jfgCsR-L-bEC6CPMuRtZGA$

On Sat, Aug 24, 2024 at 5:54 PM Joel Subach <mjsubach_at_alumni.ncsu.edu>
wrote:

> ...and below is the ChargeOpt.0.log file output:
>
> Current test charges: C5 -0.480
> Iteration: 0
> C5 QME: -0.278 MME: -4.418 (-4.140) QMD: 3.387 MMDistDelta: -0.100
> C5 QME: -0.997 MME: -0.837 (0.159) QMD: 3.116 MMDistDelta: 0.400
> Dipole -- QM: {1.873 -0.897 -0.148} (5.293 D) MM: {5.672 -2.927 0.013}
> (6.383 D) Ratio: 1.21
> Current objective value: 446.097516 ( En: 429.097516 Dist: 17.000000
> Dipole: 0.000000 )
>
>
>
> ffTK has halted on error. The optimizer has returned an empty result,
> indicating an abnormal termination.
>
> On Sat, Aug 24, 2024 at 1:42 PM Joel Subach <mjsubach_at_alumni.ncsu.edu>
> wrote:
>
>> Hello VMD Community:),
>>
>>
>> I am receiving the attached below error within ffTK, Opt Charge, Run
>> Optimization:
>> Also attached are my QM Target Data Files, please let me know if you know
>> a resolution to this error? Thanks if you know:), Joel 🚀
>>
>>
>>