AMBER: density calculation in AMBER output

From: Grace Li <>
Date: Wed, 25 Aug 2004 09:51:47 -0400


Does anyone know how the density output in a NPT simulation (constant
pressure temperature) is calculated?

I used the formula:

(density in N/V)*10*weight/6.022 = density in g/mL where weight is the
molecular weight (eg. weight_water=18)

This does not seem to give me the correct density that is outputted!



The AMBER Mail Reflector
To post, send mail to
To unsubscribe, send "unsubscribe amber" to
Received on Wed Aug 25 2004 - 15:53:01 PDT
Custom Search