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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