From: Marcelo C. R. Melo (melomcr_at_gmail.com)
Date: Tue Oct 18 2022 - 16:33:00 CDT
Hi Kelly,
NAMD offers the user the ability to run a second executable after each QM
calculation. This is used when there is a need to post-process the raw QM
output at each simulation step, instead of just using the gradients and
partial charges used in "regular" QM/MM simulations.
Your QwikMD setup must have accidentally set the "qmSecProc" keyword, so
all you need to do is remove it from your NAMD config files.
Best,
Marcelo
On Mon, Oct 17, 2022 at 3:42 PM Mcguire, Kelly <klmcguire_at_ucsd.edu> wrote:
> I am running a test system using QwikMD to setup a quick QMMM with MOPAC.
> MOPAC is installed correctly and works fine. I run my QMMM using NAMD 2.14
> (non-CUDA) and it seems to run the QM part fine. I get a qmmm_0.input.out
> and there are no errors. But on the NAMD side, my log file gives the error:
>
> FATAL ERROR: Error running second command for QM calculation
>
> What second command is this referring to?
>
> Dr. Kelly McGuire
> Herzik Lab - Postdoc
> Chemistry/Biochemistry Department
> Natural Science Building, 4104A, 4106A, 4017
>
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