-------
>> ----
>>
>> Message: 1
>> Date: Thu, 1 Sep 2016 10:08:19 +
>> From: "Groenhof, Gerrit" <ggro...@gwdg.de>
>> To: "gromacs.org_gmx-users@maillist.sys.kth.se"
>> <gromacs.
n King) (Groenhof, Gerrit)
> --
>
> Message: 1
> Date: Thu, 1 Sep 2016 10:08:19 +
> From: "Groenhof, Gerrit" <ggro...@gwdg.de>
> To: "gromacs.org_gmx-users@maillist.sys.kth.se"
> <gromacs.org_gmx-users@mail
2016 13:28:56 -0600
From: Clinton King <clintonkin...@chem.byu.edu>
To: gromacs.org_gmx-users@maillist.sys.kth.se
Subject: [gmx-users] QM/MM simulations (Mark Abraham) (Groenhof,
Gerrit)
Message-ID:
Is is true that the gau script available at http://wwwuser.gwdg.de/~
ggroenh/qmmm.html only works with gromacs versions < 5?
--
Clinton King
Graduate Student
Chemistry Department
Brigham Young University
>
>
>5. Re: QM/MM simulations (Mark Abraham) (Groenhof, Gerrit)
>
> Hi,
>
> Unless there
Hi,
Unless there are no atoms in the QM region, the QM energy should not be zero.
Can you confirm that mdrun writes an input file (input.com)? and gaussian is
executed?
If not, has gromacs been compiled with QMMM support
(GMX_QMMM_PROGRAM:STRING=gaussian)?
Best,
Gerrit
Hi,
Sadly, most
Hi,
Sadly, most of the QM/MM interfaces have been lacking a maintainer on the
GROMACS side for quite a number of years. You should definitely be
following http://wwwuser.gwdg.de/~ggroenh/qmmm.html closely.
Mark
On Mon, Aug 29, 2016 at 9:36 PM Clinton King
wrote:
>
I'm performing a QM/MM (using Gaussian 09 and Gromacs 5.1.2) simulation of
a single molecule of octanol in a box of water. In examining the standard
output, it appears that call to Gaussian is proceeding as expected, but
looking at the log file, it doesn't appear that quantum energy is being
On 4/29/14, 4:46 AM, Iamkaant wrote:
So, I'v made a little test run based on slightly modified tutorial
http://wwwuser.gwdg.de/~ggroenh/EMBO2004/html/qmmmvacuum.html#top files.
As far as I can judge, mdrun operates properly, ORCA is called and also
works OK.
Here is zipped working directory.
Dear Justin!
I'm very sorry to waste your time, but I've got an issue with ORCA support
in GROMACS and hope you can help me.
I'm installing gromacs-4.6.5 on my Dell PowerEdge R720 machine running Suse
12.3 x64 ( 3.7.10-1.28-desktop core). Installed version of ORCA is
orca_3_0_0_linux_x86-64.
Thanks for rapid answer!
I'm willing to try the latest version with your patch. But since I'm quite
new to Linux, I'll be very thankful if you explain me how to use gromacs git
server, and apply patches. (where to download the source code and the patch)
Sincerely, Andrey.
--
View this message in
On 4/24/14, 12:28 PM, Iamkaant wrote:
Thanks for rapid answer!
I'm willing to try the latest version with your patch. But since I'm quite
new to Linux, I'll be very thankful if you explain me how to use gromacs git
server, and apply patches. (where to download the source code and the patch)
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