[gmx-users] bug in trjconv?

[Mark Abraham]

Hi,

It's hard to say whether there's a bug, given this information. What
version of GROMACS was it, were there any warnings on the terminal output,
did the .tpr actually match the trajectory file?

Mark

On Wed, Apr 11, 2018 at 1:14 PM Harry Mark Greenblatt <
harry.greenblatt at weizmann.ac.il> wrote:

> BS”D
>
>    In a given system with several chains, after minimisation the chains
> are split up by PBC.   Using trjconv on this file to put all the chains
> back into a unified complex, the Ions are converted to water molecules.
> The input file (-f) and the reference file (-s) had waters and Ions
> (sodium and chloride), but the output file has only waters (waters have
> replaced the ions).   Seems to be a bug.
>
> Thanks
>
> Harry
>
>
>
> --------------------------------------------------------------------
> Harry M. Greenblatt
> Associate Staff Scientist
> Dept of Structural Biology           harry.greenblatt at weizmann.ac.il
> <mailto:harry.greenblatt at weizmann.ac.il>
> Weizmann Institute of Science        Phone:  972-8-934-6340
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>
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