u script that I am using to this forum in case anyone else
> wants to use it.
>
> awk -v nlines=0 '{if (nlines > 2 && $1) printf "%10.8f %10.8f %10.8f\n",
> $2*0.529177249,$3*0.529177249,$4*0.529177249}{if ($1) ;else nlines++ }'
> input.com >> temp.com
>
> a
, 9 Sep 2016 10:03:49 -0600
From: Clinton King <clintonkin...@chem.byu.edu>
To: gromacs.org_gmx-users@maillist.sys.kth.se
Subject: Re: [gmx-users] About the QM/MM MD of Gromacs
Message-ID:
<cabumfllsmdugm_i_6pugwvbqapma1apaotb6uigpglycz5q...@mail.gmail.com>
Content-Type: text/pl
> Message: 1
> Date: Fri, 9 Sep 2016 15:50:49 +0700
> From: Timofey Tyugashev <tyugas...@niboch.nsc.ru>
> To: gromacs.org_gmx-users@maillist.sys.kth.se
> Subject: Re: [gmx-users] About the QM/MM MD of Gromacs (???)
> Message-ID: <73e2df17-6226-35bd-688b-c1413bfce.
So the only QM software that GROMACS can run for QMMM is Gaussian (09?),
in single-thread CPU-only mode and with cut-off setting that's listed as
depreciated, right?
Yes, that's correct.
Note that although mdrun will use a single thread, gaussian, you use as many
CPUs as it can handle.
From: "Groenhof, Gerrit"<ggro...@gwdg.de>
To:"gromacs.org_gmx-users@maillist.sys.kth.se"
<gromacs.org_gmx-users@maillist.sys.kth.se>
Subject: Re: [gmx-users] About the QM/MM MD of Gromacs (???)
Message-ID:
<858a7947bc0fe04da05e1786a6d51d4533080...@um-
Hi,
Orca with gromacs >= 5 has not been tested and there are some indications that
it is broken (redmine issue 1934).
QM/MM with Gaussian is working, as long as you use a group based cut-offs and
run mdrun on a single thread (-nt 1).
I therefore recommend to use gaussian (with the gau script
Dear all:
I want to do the QM/MM MD calculation by gromacs. ORCA is my QM program for
QM/MM calculation. But how can I configure this option by cmake?
For older version of gromacs, we just need to run the command:
./configure --with-qmmm-orca --without-qmmm-gaussian
But for newer
Dear all:
I want to do the QM/MM MD calculation by gromacs. ORCA is my QM program for
QM/MM calculation. But how can I configure this option by cmake?
For older version of gromacs, we just need to run the command:
./configure --with-qmmm-orca --without-qmmm-gaussian
But for newer
