**From:** Norman Geist (*norman.geist_at_uni-greifswald.de*)

**Date:** Thu Jan 16 2014 - 02:13:08 CST

**Next message:**Norman Geist: "AW: keeping Crystal angles constant"**Previous message:**Mohan maruthi sena: "keeping Crystal angles constant"**In reply to:**Mohan maruthi sena: "keeping Crystal angles constant"**Messages sorted by:**[ date ] [ thread ] [ subject ] [ author ] [ attachment ]

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: owner-namd-l_at_ks.uiuc.edu [mailto:owner-namd-l_at_ks.uiuc.edu] Im Auftrag

von Mohan maruthi sena

Gesendet: Mittwoch, 15. Januar 2014 19:04

An: namd-l_at_ks.uiuc.edu

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

file.

Thanks for a reply in advance,

Mohan

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