Dear Gromacs Users,
I would like to describe the situation. An initial molecule in the
periodic boundary condition is located near the right side of box. The box
is big, thus needs to be adjusted and equilibrated under NPT. The box
should be shrinked after few ns seconds. The molecule near the
You can use VMD to visually wrap the molecules by typing:
pbc wrap -compound res -all
In the command interface on VMD.
-Evan L.
On Aug 25, 2016 8:06 PM, "Chang Woon Jang" wrote:
> Dear Sir,
>
>Attached are figures here.
>
> Thank you.
>
> Best regards,
>
On 8/25/16 10:06 PM, Chang Woon Jang wrote:
Dear Sir,
Attached are figures here.
The mailing list does not accept attachments. Follow the previous link about
PBC and consult Google. Using trjconv comes up daily on this mailing list.
-Justin
--
Dear Sir,
Attached are figures here.
Thank you.
Best regards,
Changwoon Jang
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Hi,
I can't find your figures and I guess this link may be helpful to you:
http://www.gromacs.org/Documentation/Terminology/Periodic_Boundary_Conditions
On 26 August 2016 at 09:49, Chang Woon Jang wrote:
> Dear Gromacs Users,
>
> Sorry for the misspelling of
Dear Gromacs Users,
Sorry for the misspelling of "Grimaces Users" due to automatic
predictive text function. I am waiting for the answer.
Thank you.
Best regards,
Changwoon Jang
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Dear Grimaces Users,
When I run a simulation with NPT under periodic boundary condition, the
output file (confout.gro) is obtained with shrinked box due to the external
pressure. Because of the periodic boundary condition, some molecules might
be cross the boundary appearing the other side of
On 8/25/16 5:56 AM, amitbe...@chemeng.iisc.ernet.in wrote:
Hello users,
I was trying to energy minimize my system of protein embedded in bilayer.
But I am receiving the following error:
Step -1, time -0.001 (ps) LINCS WARNING
relative constraint deviation after LINCS:
rms 0.000942, max
Hello users,
I was trying to energy minimize my system of protein embedded in bilayer.
But I am receiving the following error:
Step -1, time -0.001 (ps) LINCS WARNING
relative constraint deviation after LINCS:
rms 0.000942, max 0.149038 (between atoms 21616 and 21619)
bonds that rotated more