Re: SMD temperature scaling

From: Marcos Sotomayor (sotomayo_at_ks.uiuc.edu)
Date: Wed Mar 22 2006 - 17:41:32 CST

Hi Chris,

kT ~ 0.6 in kcal/mol (T=300K), using 1 kcal/mol ~ 69.479 pN A

Marcos

On Wed, 22 Mar 2006, Christopher Calderon wrote:

> Hi, I was looking at the SMD tutorial on stretching deca-alanine and was
> curious as to what energy units are
> used to scale temperature. The reduced (0.6) and dimensional units of the
> system (300K) are given, but I can not seem to find what energy dictated this
> scaling. I searched the on-line documentation and sifted through the PDB
> files, but I could not find an answer. Any help would be greatly
> appreciated.
>
> Thanks,
> Chris
>

This archive was generated by hypermail 2.1.6 : Wed Feb 29 2012 - 15:43:25 CST