AW: keeping Crystal angles constant

From: Norman Geist (
Date: Thu Jan 16 2014 - 02:13:08 CST

You should mention what kind of crystal and what set of parameters you use.
Do you have bond and angles defined or is it all nonbonded?


Usually, if the crystal is periodic in all directions and the box size is
correct, the angles shouldn't be able to deform. However, you might be
interested in the extrabonds command in namd.


Norman Geist.


Von: [] Im Auftrag
von Mohan maruthi sena
Gesendet: Mittwoch, 15. Januar 2014 19:04
Betreff: namd-l: keeping Crystal angles constant


Hi all,

          I want to simulate a crystal which has lengths a,b,c and angles
alpha=90 deg, beta=97.4 deg and gamma=90 degrees. When I minimize the
structure , i get a different structure whose alpha=90,beta =90 and
gamma=90. My question is , How can i keep alpha,beta,gamma constant in my
namd simulations. Do I have to mention any keyword in namd configurations

Thanks for a reply in advance,


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