Dear GROMACS users,
BioExcel CoE (https://bioexcel.eu) is organizing *tomorrow from 14:00
GMT (15:00 CEST) *a webinar on the features, hardware support and
various enhancements in the latest 2018 major release. At the end of the
presentation, Mark Abraham, the GROMACS development manager, will
Hi to everyone,
I am performing an umbrella sampling simulation of an ion pulled through a
biphasic system. The box is 3.6 X 3.6 X 7.3 nm and the ion has been pulled
along the z-axys for about 3 nm.
In Justin Lemkul's tutorial about umbrella sampling
(http://www.bevanlab.biochem.vt.edu/Pages
In the user guide of Gromacs 2016 (or 2018), it shows " rlist>=rcoulomb "
or "rlist>=rvdw" in several places (see the links below), which are in
contrast to those in version of 5.15. Are those changes due to typos?
Thanks.
http://manual.gromacs.org/documentation/2016-current/user-guide/mdp-opti
Dear Gromacs,
I use Command line:
gmx gyrate -s md_0_1.tpr -f md_0_1_noPBC.xtc -o gyrate.xvg -tu ns
and was told:
Error in user input:
Invalid command-line options
Unknown command-line option -tu
So why "gyrate" could not be supplied with "-tu ns" option?
Thank you.
Yours sincer
On 3/26/18 8:01 AM, ZHANG Cheng wrote:
Dear Gromacs,
I use Command line:
gmx gyrate -s md_0_1.tpr -f md_0_1_noPBC.xtc -o gyrate.xvg -tu ns
and was told:
Error in user input:
Invalid command-line options
Unknown command-line option -tu
So why "gyrate" could not be supplied with
Hi again,
We just realized there was a mistake on the website, and the *webinar is
scheduled for 13:00 BST (UK) / 14:00 CEST time.*
The GoToWebinar platform, where you register, has the correct time.
Rossen
On 2018-03-26 11:25, Rossen Apostolov wrote:
Dear GROMACS users,
BioExcel CoE (ht
rlist >= rcoulomb / rvdw is the correct one, the list cutoff has to be
at least as long as the longest of the interaction cut-offs.
--
Szilárd
On Mon, Mar 26, 2018 at 1:05 PM, huolei peng wrote:
> In the user guide of Gromacs 2016 (or 2018), it shows " rlist>=rcoulomb "
> or "rlist>=rvdw" in se
As a side-note, your mdrun invocation does not seem suitable for GPU
accelerated runs, you'd most likely be better of running fewer ranks.
--
Szilárd
On Fri, Mar 23, 2018 at 9:26 PM, Christopher Neale
wrote:
> Hello,
>
> I am running gromacs 5.1.2 on single nodes where the run is set to use 32
Hello everyone,
I was wondering if GROMACS 2016(or 2018) can be interfaced with any QM
program like GAMESS-US or ORCA.
So far from my searches I found out that it can be done using GROMACS
version 5 and DFTB3 according to this website:
http://cbp.cfn.kit.edu/joomla/index.php/downloads/18-gromacs-w