From: Haohao Fu (fhh2626_at_gmail.com)
Date: Wed Mar 06 2019 - 21:08:27 CST
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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