Re: total mol calculation

From: Leonardo Trabuco (
Date: Wed Jul 19 2006 - 19:08:59 CDT


On Wed, Jul 19, 2006 at 12:07:57PM -0700, Jackie wrote:
>Sorry about this, I imagine this answer is pretty straightforward,
>however, I just want to make sure I'm doing this right. I would
>like to calculate adsorption energy for a system and a part of
>that equation requires that I use total energy. If namd gives the
>values of Total energy in kcal/mol, how do I calculate the total
>number of mols to multiply the toal energy by to end up with kcal?
>For example, if there is water and gold. Do I just add up the
>number of mols of water to the number of mols of gold together and
>then multiply? How do I find this?

Well, if you have the energy given in kcal/mol and want it in kcal, just
multiply it by Avogadro's number.


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