[gmx-users] Pull code errors

[Mark Abraham]

Hi,

There have been some improvements to the pull code, but I don't know
offhand whether they apply here. Do consult the 2019 release notes for
clues.

Mark

On Sat., 23 Feb. 2019, 06:11 Ayesha Fatima, <ayeshafatima.69 at gmail.com>
wrote:

> Dear All,
> I am using Gromax 2019 and running an umbrella sampling for two proteins.
> It is a simple pulling simulation. It is giving me the following error
>
>
> ERROR 1 [file md_pull.mdp]:
>   When the maximum distance from a pull group reference atom to other atoms
>   in the group is larger than 0.5 times half the box size a centrally
>   placed atom should be chosen as pbcatom. Pull group 1 is larger than that
>   and does not have a specific atom selected as reference atom.
>
>
> ERROR 2 [file md_pull.mdp]:
>   When the maximum distance from a pull group reference atom to other atoms
>   in the group is larger than 0.5 times half the box size a centrally
>   placed atom should be chosen as pbcatom. Pull group 2 is larger than that
>   and does not have a specific atom selected as reference atom.
>
> Pull group  natoms  pbc atom  distance at start  reference at t=0
>        1      9157      4579
>        2       589      5113       0.300 nm          0.300 nm
> Estimate for the relative computational load of the PME mesh part: 0.14
>
>
> ----------------------------------------------------------------------------------
> Is there anything to be added in the pull code?
>
> Thank you
> Regards
> --
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