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

From: Haohao Fu (fhh2626_at_gmail.com)
Date: Fri Sep 08 2017 - 04:23:59 CDT

By the way, when I used "qmLSSResname TIP3", I always got aa > bb. When
"qmLSSResname TIP", always aa < bb.

2017-09-08 17:01 GMT+08:00 Haohao Fu <fhh2626_at_gmail.com>:

> Dear NAMD developers:
>
> When I run a QM/MM simulation with *qmLiveSolventSel on*, NAMD always
> raises an "The number of QM atoms received (aa) is different than expected:
> bb". Could someone tell me how to fix the problem?
>
> I use:
>
> qmLiveSolventSel on
> qmLSSResname TIP3 (I also tried "TIP")
> qmLSSFreq 1 (also tried 5, 10, 50)
> qmLSSMode dist (also tried COM)
> qmLSSRef "1 A8 1"
>
> Thanks!
>
> Haohao
>

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