[gmx-users] mdrun: broken molecules

Perttu Niemelä psn at users.csc.fi
Fri Nov 24 13:12:38 CET 2006


I see the broken molecules in VMD, but as it
can also be seen in the .xtc file with gmxdump,
it is not a display problem.

After some further tests on two different
platforms, it seems that the problem is related
to the mpi-version of mdrun. I only get the
problem when running on several processors.

Anyway, I will post this to bugzilla.


On Thu, 23 Nov 2006, kitty ji wrote:

> How do you find it is broken?
> If you just found it from VMD, may be it is just caused by display problem.
> *************************************************
> Ji Qing
> Institute of Chemistry, Chinese Academy of Sciences
> Tel: 0086-10-62562894  £¬82618423
> *************************************************

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