[gmx-users] Unexpected behavior in the output of gmx insert-molecules using the -ip option.
abhi117acharya at gmail.com
Mon May 29 09:38:33 CEST 2017
Sorry, I forgot to mention one important detail.
I am using gromacs version 2016. I tried gromacs 5.1.2 also; it shows the
Department of Molecular Nutrition
CSIR-Central Food Technological Research Institute,
On Mon, May 29, 2017 at 1:02 PM, Abhishek Acharya <abhi117acharya at gmail.com>
> Dear GROMACS users,
> I want to insert my molecule of interest in a simulation box at specific
> positions, specified by a dat file.
> Now, when I run insert-molecules, I find that on "certain occasions" (yes,
> it doesn't happen always.), the program also inserts the molecule
> at the origin [0 0 0]. It seems that it is appending the input coordinates
> of my molecule, provided with -ci,
> to the final coordinate file, something which should not happen.
> Is this behavior known? Of course, it is trivial to remove the extra
> coordinates, but it becomes an effort if a large number of systems need to
> Thank you.
> Abhishek Acharya
> Research Associate,
> Department of Molecular Nutrition
> CSIR-Central Food Technological Research Institute,
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