[gmx-users] Re: Extend water layer along negative Z-direction

Anirban Ghosh anirbanz83 at yahoo.co.in
Mon Jun 1 08:24:41 CEST 2009


Thanks a lot Chris, Justin and Tsjerk for yor replies.
Actually, my problem is not fully resolved. A portion of the protein tail is outside the water box in the Z direction (coordinate in Z is -35). So as suggested by you when I am issuing the command "editconf -f box.gro -o BOX.gro -box 0 0 -3.5", but after that genbox is giving the error:

Fatal error:
Undefined solute box.
Create one with editconf or give explicit -box command line option

Please can you specify the proper command, so that the water box is extended only in the negative Z direction (to solvate the portion of the protein out of the box)


 Anirban GhoshGrade Based Engineer
Bioinformatics Team
Centre for Development of Advanced Computing (C-DAC)
Pune, India

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