AMBER Archive (2009)

Subject: [AMBER] molecular crystal simulation

From: Simona Irrera (s.irrera_at_caspur.it)
Date: Tue May 12 2009 - 06:04:26 CDT

Hi
I performed a 1ns simulation (NPT) of a molecular crystal (I modified
the initial coordinate in the inpcrd with the angles alfa/=beta/
=gamma etc). I want to explore all the possible configurations also
existence of different polymorphs.

In the geometry coordinates in the file.mdcrd I can't see the angles,
does it mean that during the simulation the box is fixed in angles
and only the a, b and c dimensions change?

If the box is kept fixed how can I let it , that is also the shape,
change too?

Thank you
Simona 

---
Simona Irrera
Dipartimento di Chimica
Sapienza Università di Roma
P.le Aldo Moro 5, 00185 Roma
Fax +39 06 4991 3819
s.irrera_at_caspur.it
&
Department of Chemistry
University College London
20 Gordon Street, Office 205
London WC1H 0AJ
Tel: +44 (0)20 7679 7465
Fax: +44 (0)20 7679 7463
s.irrera_at_ucl.ac.uk

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