[MMTK] Dynamics with specific distance constraint

Konrad Hinsen research at khinsen.fastmail.net
Fri Apr 16 17:19:32 UTC 2010


On 16.04.2010, at 15:54, Jean Didier Pie Marechal wrote:

> I'd like to perform a series of MD runs on some peptides with distant contraints between several atoms. I guess MMTK allows to add one or more constraints but can't find out how.

There's the method setBondConstraints() that sets bond distance constraints on all bonds in the object it is called on. You can call it on a whole univers, or molecule by molecule. Or even on a subset of a molecule if that's what you need.

> On the other side, I am trying to get to the examples at http://dirac.cnrs-orleans.fr/Manuals/MMTK/MMTK_9.html but none of the link functions ( at least for )me. Any idea what this could be due to?

Not right now, I'll have to check the server setup. But all the examples are also in the distribution!

Konrad.
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Konrad Hinsen
Centre de Biophysique Moléculaire, CNRS Orléans
Synchrotron Soleil - Division Expériences
Saint Aubin - BP 48
91192 Gif sur Yvette Cedex, France
Tel. +33-1 69 35 97 15
E-Mail: research at khinsen dot fastmail dot net
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