From: Haohao Fu (fhh2626_at_gmail.com)
Date: Wed Mar 06 2019 - 21:11:46 CST
I also looked at the MOPAC output. The number of QM atoms is equal to what
should be expected.
Could someone give me some help? Thanks a lot!
Best,
Haohao
Haohao Fu <fhh2626_at_gmail.com> 于2019年3月7日周四 上午11:08写道：
> Dear NAMD developers:
>
> Two years later, I still cannot solve the problem:
> (
> https://www.ks.uiuc.edu/Research/namd/mailing_list/namd-l.2016-2017/2266.html
> )
>
> When using "qmLiveSolventSel on", NAMD always raises an "The number of QM
> atoms received (xx) is different than expected: yy" error.
>
> My config file:
> qmLiveSolventSel on
> qmLSSResname TIP3
> qmLSSFreq 5
> qmLSSMode dist
> qmLSSRef "1 ION 0"
>
> and my PDB file:
> ATOM 1 SOD SOD I 1 -11.166 3.143 -12.540 0.00 1.00
> ION NA
> ATOM 2 OH2 TIP3W 5 -12.941 -13.718 10.397 0.00 0.00
> WT1 O
> ATOM 3 H1 TIP3W 5 -13.419 -13.990 9.614 0.00 0.00
> WT1 H
> ATOM 4 H2 TIP3W 5 -12.656 -14.538 10.802 0.00 0.00
> WT1 H
> ......
> ATOM 3068 OH2 TIP3W5358 -9.241 2.371 -11.917 0.00 1.00
> WT1 O
> ATOM 3069 H1 TIP3W5358 -8.824 1.741 -12.505 0.00 1.00
> WT1 H
> ATOM 3070 H2 TIP3W5358 -8.600 2.511 -11.221 0.00 1.00
> WT1 H
> ......
>
> I also looked at the MOPAC output. The number of QM
>
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