AMBER Archive (2004)

Subject: AMBER: density calculation in AMBER output

From: Grace Li (w24li_at_student.cs.uwaterloo.ca)
Date: Wed Aug 25 2004 - 08:51:47 CDT

Hi,

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!

Thanks,

Grace

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