Dear Sadra,
I am not sure if this is due to the email program that you are using but your string literals have strange delimiters. You have to use regular ASCII single or double quotes. This is the only thing that looks suspicious. If the EXTERN tests pass, then you should be able to run QM/MM simulations with Gaussian.
All the best,
Andy
—
Dr. Andreas W. Goetz
Assistant Research Scientist
San Diego Supercomputer Center
Tel: +1-858-822-4771
Email: agoetz.sdsc.edu
Web: www.awgoetz.de
> On Aug 14, 2018, at 8:53 PM, Sadra Aghajani <aghajanisadra.gmail.com> wrote:
>
> Dear All,
>
> I am having a problem when trying to run QM/MM calculations with Gaussian09 as the external program.
>
> I keep getting this error:
>
> "SANDER BOMB in subroutine qm2_extern_get_qm_forces
> External namelist not found
> Please check your input.”
>
> But the problem is that I do have the external namelist in my input file!
> Here’s my input file:
>
> ——
>
>
> QMMM Test
>
> &cntrl
> imin=1,
> ntx=1,
> irest=0,
> maxcyc=100, ncyc=50,
> cut=8.0,
> ifqnt=1
> /
>
> &qmmm
> iqmatoms=863,864,865,866,867,868,869,870,871,872,873,891,892,893,894,895,896,897,898,899,1508,1509,1510,1511,1512,1513,1514,1515,1516,1517,1518,1846,1847,1848,1849,1850,1851,1852,1853,1854,1855,1856,1857,1858,1859,1860,1865,1866,1867,
> qmcharge=-1,
> spin=5
> qm_theory=‘EXTERN’,
> /
>
> &gau
> method = ’B3LYP’,
> basis = ’6-31+G*’,
> num_threads = 16,
> mem=’2GB’,
> /
>
>
> ——
>
> Does anyone have an idea how to fix this issue?
>
> Thanks a lot!
> Sadra
>
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Received on Tue Aug 14 2018 - 23:00:03 PDT
