Unit cell angles information

From: Andrea Diaz (jd2006_at_latinmail.com)
Date: Sat Jul 21 2007 - 16:46:41 CDT

Hi all,

I need to change the cell parameter information of my system manually because I am planing to calculate some mechanical properties of it. The idea is to perform differents NPT simulations with different values of a, b, c and alpha, betha, ghama of the system.
I know that using ExtendedSystem in the configuration file I can assign as an input the xsc file with information of the a, b, c cell vectors. But in this file there is not information about the angles of the unit cell, either in the configuration file.

I have been looking in most of the messages related to it in the namd list but I have not found any help.

Please if you can send me some suggestions I will be thankful.


Andrea Diaz
Phd. Student

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