[gmx-users] Problems fixed in revision 3.1.4

Berk Hess gmx3 at hotmail.com
Mon May 19 14:51:01 CEST 2003

>Hi, gmx developers:
>	I saw the changes of gmx3.1.4. One of them is:
>"Fixed a problem with PBC being used for neighborlist creation even
>  when no periodicity was selected."
>I am curious about this change. What is the improvement in 3.1.4?
I> n the older version, I assume that if I set pbc to no, the neighborlist
>will only be created at the begining of simulatiuon. Do we have problems
>with the older version? Thanks a lot in advance!

This change is not described very accurately.
The problem is that pbc=no was ignored when the box was triclinic (not 
The error is difficult to encounter, I guess nobody will put a triclinic box 
in their input
gro or pdb file when they do not use periodicity.

(Erik, to avoid confusion maybe you could document this change more 


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