[gmx-users] test molecule insertion

Berk Hess gmx3 at hotmail.com
Wed Dec 3 14:39:56 CET 2008


The molecule you want to insert should be a single charge group.
I guess you have miore than one charge group in the molecule.

I will add a check in the code for this, so you get a more
comprehensible error message.


> Date: Wed, 3 Dec 2008 12:34:23 +0100
> From: poblete at mpip-mainz.mpg.de
> To: gmx-users at gromacs.org
> Subject: [gmx-users] test molecule insertion
> Hi
> I have trouble inserting molecules for test particle insertion (with 
> atoms there is no problem at all).
> I have defined my conf.gro, topology and index files, but it keeps 
> saying that
> "Number of atoms in trajectory (7000) is not equal the number in the run 
> input file (7005) minus the number of atoms to insert (1)"
> How can I define the number of atoms to insert?
> greets
> s.
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