[gmx-users] Delete some molecules from gro file

Justin Lemkul jalemkul at vt.edu
Sat Dec 29 13:35:01 CET 2012

On 12/29/12 7:03 AM, Shima Arasteh wrote:
>   Dear gmx users,
> I want to delete some water molecules from .gro file. When I delete them, the modified file is not readable and I can not visualize it anymore?
> Would you please guide me how I can modify a gro file?

Update the second line of the file, which indicates how many atoms are in it. 
If it's wrong, the file is unusable.



Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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