[AMBER] simulation box shape changed

From: Syed Tarique Moin <tarisyed.yahoo.com>
Date: Wed, 3 Oct 2012 23:46:41 -0700 (PDT)


I am simulating a very small complex (of few atoms) in a water box made using solvateoct command. During simulation, water is dispersed out of the box. Is there something wrong during my simulation as I have used the following protocols..

1. minimization
2. Heating (NVT)
3. Heating (NPT)
4. Equilibration (NPT)

5. Production (NPT)

Is there something that needs to be taken care

Thanks and Regards

Syed Tarique Moin
Institute of General, Inorganic and Theoretical Chemistry
University of Innsbruck
Innrain 80-82
A-6020 Innsbruck
AMBER mailing list
Received on Thu Oct 04 2012 - 00:00:02 PDT
Custom Search