On 5/17/12 12:25 PM, Lara Bunte wrote:
Hello
I never had contact with such units. Could you please help me and explain me
how to transform following units:
1.) kcal / mol --> kJ / (mol * nm^2)
One cannot convert between these units, since kcal/mol is an energy term, and
kJ/(mol nm^2) is a force constant.
2.) kcal / (mol * rad^2) --> kJ / (mol * rad^2)
The transformation between kcal and kJ requires a simple multiplication.
I have additionally some question to that: Both should be units of a force
constant. From Hooke's law F = -kx follows for me, that the unit of a force
constant is Newton N over distance m, in S.I. units kg/sec^2 (mass over time
square).
What is the correspondence between above from Hooke's law and that units of
force constants in molecular dynamics simulations?
Force is also expressed as kJ/(mol nm) - see Chapter 2 of the Gromacs manual.
Thus, since x is in units of nm (distance), then k has units of kJ/(mol nm^2).
-Justin
--
========================================
Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
========================================
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