**From:** Leonardo Trabuco (*ltrabuco_at_cecm.usp.br*)

**Date:** Wed Jul 19 2006 - 19:08:59 CDT

**Next message:**Hamsa Priya Mohana sundaram: "unit cell information from dcd file"**Previous message:**Peter Freddolino: "Re: need pair interaction energies, not forces"**In reply to:**Jackie: "total mol calculation"**Messages sorted by:**[ date ] [ thread ] [ subject ] [ author ] [ attachment ]

Hi,

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.

Best,

Leo

**Next message:**Hamsa Priya Mohana sundaram: "unit cell information from dcd file"**Previous message:**Peter Freddolino: "Re: need pair interaction energies, not forces"**In reply to:**Jackie: "total mol calculation"**Messages sorted by:**[ date ] [ thread ] [ subject ] [ author ] [ attachment ]

*
This archive was generated by hypermail 2.1.6
: Wed Feb 29 2012 - 15:43:51 CST
*