Re: Re: QM/MM error: The number of QM atoms received is different than expected

From: Marcelo C. R. Melo (melomcr_at_gmail.com)
Date: Fri Mar 08 2019 - 10:44:33 CST

I could not immediately replicate the problem.
Could you provide a minimum test system? (PDB, PSF, Config file, parameter
files)
Best
Marcelo

---
Marcelo Cardoso dos Reis Melo, PhD
Postdoctoral Research Associate
Luthey-Schulten Group
University of Illinois at Urbana-Champaign
crdsdsr2_at_illinois.edu
+1 (217) 244-5983
On Wed, 6 Mar 2019 at 21:13, Haohao Fu <fhh2626_at_gmail.com> wrote:
> 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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