VMD-L Mailing List

From: Joel Subach (mjsubach_at_alumni.ncsu.edu)
Date: Thu Aug 29 2024 - 03:14:59 CDT

Please try instead this link since the former generated a URL
Inaccessible URL Defense I believe,
 I also Google Drive Shared via VMD Mailing List <vmd-l_at_ks.uiuc.edu>,
thanks:):

https://urldefense.com/v3/__https://drive.google.com/drive/folders/1ncrrl4VQ91JPGBOG56V3Hw9uV_N0jJUq?usp=drive_link__;!!DZ3fjg!7_79SJJheP1HPonc4iEvLC-9PudgJV6JO6xQLns4zwp6xdt1wUcUTDlsRHsmRUSJfwyEHLpDkWqME1w0fA6YMLLZbg$

On Mon, Aug 26, 2024 at 5:03 PM Joel Subach <mjsubach_at_alumni.ncsu.edu>
wrote:

> 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!7_79SJJheP1HPonc4iEvLC-9PudgJV6JO6xQLns4zwp6xdt1wUcUTDlsRHsmRUSJfwyEHLpDkWqME1w0fA59MbJ0Ew$
>
> 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 🚀
>>>
>>>
>>>