On Thu, Dec 11, 2008, Ilyas Yildirim wrote:
>
> "the si system of units is used internally. conversion to units more
> familiar to most chemists is made for output."
"more familiar to most chemists" means cal/mol-deg for entropy.
Furthermore, the output is very clear (unusual for Amber!), with lines like
this:
freq. E Cv S
cm**-1 kcal/mol cal/mol-kelvin cal/mol-kelvin
--------------------------------------------------------------------------------
Total 45.379 32.658 99.218
translational 0.888 2.979 40.781
rotational 0.888 2.979 29.811
vibrational 43.603 26.700 28.627
...dac
Received on Sun Dec 14 2008 - 01:08:33 PST
