Dear André,
Thank you for your response.
Could you send me such a script?
Best
--
***
Sako
On Mon, Dec 2, 2019 at 12:54 AM SAKO MIRZAIE wrote:
> Dear André,
>
> Thank you for your response.
> Could you send me such a script?
>
> On Sun, Dec 1, 2019 a
Dear André,
Thank you for your response.
Could you send me such a script?
On Sun, Dec 1, 2019 at 7:15 PM André Farias de Moura
wrote:
> Dear Sako,
>
> we did something like that a few years ago, please take a look at DOI
> 10.1039/C4CP03519D
> for details.
>
> in a nutshell: you need a script
Dear Sako,
we did something like that a few years ago, please take a look at DOI
10.1039/C4CP03519D
for details.
in a nutshell: you need a script that runs a sequence of short
equilibration and production runs after a number of solvent molecules are
removed (implying that topology needs to be upd
Hi All,
I want to simulate a polymer: protein system in a way that water solvent
will evaporated gradually. How should I do that? What parameters are needed
to be included in the mdp file.
Best
--
***
Sako
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Gromacs Users mailing list
* Please se
Dear Justin,
Thank you very much for your response.
I copied the ITP file that generated Charmm-gui. I am sorry for copied this
long residue topology. The residue contains two capping groups that belong
to first six atoms and the last six atoms. I thought that if I cut the
first 6 atoms, the rest
Thank you Justin, that saved me a lot of time.
Best,
Lalehan
On Sun, Dec 1, 2019 at 3:45 PM Justin Lemkul wrote:
>
>
> On 12/1/19 3:48 AM, Lalehan Ozalp wrote:
> > Hello Christian, thank you for providing the patch. However I wonder if
> > there is an easier way to convert a.u to frequency - as
On 12/1/19 5:28 AM, Shreyas Kaptan wrote:
Hi.
I would not say that it is completely unrealistic/unphysical. Especially,
the Electrostatic part. If within two subgroups, you could show that there
is systematic repulsive or attractive potential, that could lead to some
hypothesis about how they
On 12/1/19 3:48 AM, Lalehan Ozalp wrote:
Hello Christian, thank you for providing the patch. However I wonder if
there is an easier way to convert a.u to frequency - as I need to install
GROMACS from the start to install the patch. One more thing, I used version
5.0, not 2019, and the patch is
Hi.
I would not say that it is completely unrealistic/unphysical. Especially,
the Electrostatic part. If within two subgroups, you could show that there
is systematic repulsive or attractive potential, that could lead to some
hypothesis about how they interact (e.g. pushing/pulling). Of course, th
Hello Christian, thank you for providing the patch. However I wonder if
there is an easier way to convert a.u to frequency - as I need to install
GROMACS from the start to install the patch. One more thing, I used version
5.0, not 2019, and the patch is written for the version 2019.
Thank you again
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