From: Roman Petrenko (rpetrenko_at_gmail.com)
Date: Fri Dec 05 2008 - 20:48:24 CST
taken from wiki page http://en.wikipedia.org/wiki/Calorie
1 cal = 4.1868 J (1 J = 0.23885 calIT) (International Steam Table
1 cal = 4.184 J (1 J = 0.23901 calth) (Thermochemical calorie)
1 cal = 4.18580 J (1 J = 0.23890 cal15) (15°C calorie)
as to the factor in coulomb interactions i think you got it right, it
should be around 332 if the energy is in kcal/mol units.
On Fri, Dec 5, 2008 at 8:51 AM, Alexander A. Vakhrushev
> Hi all!
> Would you please help, what actual factor should be used to translate
> NAMD's energy from "ccal*mol^-1" to "kJ*mol^-1"?
> And what is the constant in Coloumb energy: U=f*q^2/r?
> Is it
> 00044 #define COLOUMB 332.0636
> deffined in common.h?
> Thank you!
> Best regards,
> Dr. Alexander Vakhrushev
> Institute of Applied Mechanics
> Dep. of Mech. and Phys.-Chem.
> of heterogeneous media
> UB of Russian Academy of Sciences
> 34 T. Baramzinoy St.
> Izhevsk, Russia 426067
-- Roman Petrenko. Physics Department University of Cincinnati
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