AMBER Archive (2008)

Subject: AMBER: Conversion between truncated octahedron and orthorohombic box

From: #NGUYEN CONG TRI# (NGUY0045_at_ntu.edu.sg)
Date: Sat Oct 25 2008 - 21:36:30 CDT

Dear all,
 
I pre-equilibrated my system in Amber in a very long simulation. To reduce the box size I used a truncated octahedron box. I'd like to use that equilibrated structure for a QM/MM simulation with Gromos Interface. So I have to convert the coordinate and topology into Gromos format. But I wasn't aware that only orthrhombic box is allowed.
 
Is there anyway to convert the truncated octahedron into orthorhombic symmetry without having to equilbrate my system again?
 
Thank you for any sugguestion.
 
Best regards,
Tri

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