[AMBER] Adenine in water

From: ros <ros.servidor.unam.mx>
Date: Fri, 19 Mar 2010 07:42:23 -0600

Hello Amber users!

I am trying to simulate the interactions of adenine in water but I dont know
how to set up the constant volume (NVT ? NTB=1?) conditions so the
simulation does not "dilute" in space. How can I set up a box of, for
example 15x15x15 A so the sim takes place in there?
What is the correct number of molecules to put in a simulation like this?
For example, I know that in a NMR study, they use concentrations in the
order of pico-moles. If you have a box of 15x15x15 A, how many molecules
you have to put in the initial PDB file?

Thank you very much!

AMBER mailing list
Received on Fri Mar 19 2010 - 07:00:02 PDT
Custom Search