AMBER Archive (2008)

Subject: AMBER: amber minimisation

From: Majeed Shaik (m.shaik_at_manchester.ac.uk)
Date: Mon Sep 08 2008 - 07:32:17 CDT

 Hello,

 

 I am wondering if anyone could give some details about the

 minimisation process in AMBER.

 

 

 For example in Gaussian03 for the minimisation four criteria are

 looked , which involve average and maximum forces as well as maximum

 and average displacements.

  

 

 How does AMBER decide if the molecule is optimised.

 

 

 Thank you

 

 Majeed Shaik

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