Thanks Mark,
Should I conclude that "Gromacs 2016" is the version to install if I want to
install a fresh version of Gromacs with all the current functionalities ?
FR.
François-Régis Chalaoux
Drug Design, EVOTEC
Toulouse
De : gromacs.org_gmx-users-bou
Hi,
Yes... From the first sentence of my link "These release notes document the
functionality changes that have taken place in GROMACS since version 5.1"
Mark
On Thu, 15 Sep 2016 09:06 Chalaoux, Francois-Regis <
francois-regis.chala...@evotec.com> wrote:
> Thanks Mark,
>
> Should I conclude tha
Hi,
If you want isotropic coupling, don't choose anisotropic. Otherwise, please
make sure you read the documentation of the respective .mdp options.
Mark
On Mon, Sep 12, 2016 at 5:54 PM Mohsen Ramezanpour <
ramezanpour.moh...@gmail.com> wrote:
> Hi Everyone,
>
> Please let me know your opinion
Thanks a lot Mark for your "YES" and to stress it.
FR.
-Message d'origine-
De : gromacs.org_gmx-users-boun...@maillist.sys.kth.se
[mailto:gromacs.org_gmx-users-boun...@maillist.sys.kth.se] De la part de Mark
Abraham
Envoyé : jeudi 15 septembre 2016 11:44
À : gmx-us...@gromacs.org; groma
Dear all,
I want to calculate the diffusion coefficient of a single coarse-grained
polymer adsorbed on a wall with Gromacs 5.0.7, where the wall's type is 9-3 and
the density is set as 1. Firstly, I use the "gmx msd" command to calculate the
diffusion coefficient. The calculation error
Hello,
I am simulating Lysozyme in pure SPC/E water for 200 ns. I am
using OPLS-AA force field for my work. In pure water the protein looses
some of its helices. As for example in the final md.gro file the number of
alpha helices observed are 2 while in the beginning 4 were observed in VMD
Hi Mark,
Thanks for your reply.
I want anisotropic coupling because I want to have box shape deformation
during simulation. Like what has been done in above mentioned article.
I have read the manual already, but I am still in doubt.
I am pretty sure it should be anisotropic to allow these defor
On 9/15/16 11:46 AM, soumadwip ghosh wrote:
Hello,
I am simulating Lysozyme in pure SPC/E water for 200 ns. I am
using OPLS-AA force field for my work. In pure water the protein looses
some of its helices. As for example in the final md.gro file the number of
alpha helices observed are