Dear Modeller users,
I have a question related to the calculation of energy during optimization. What are the units (Joules/calories/ Kilo joules etc?) of the energy calculated? (The "current energy" value in the log-file, for example, is a number. I'd like to know the units that correspond to it)
Thanks in advance! Abdullah _________________________________________________________________ Hotmail: Trusted email with Microsoft’s powerful SPAM protection. https://signup.live.com/signup.aspx?id=60969
On 03/25/2010 07:11 AM, abdullah ahmed wrote: > I have a question related to the calculation of energy during > optimization. What are the units (Joules/calories/ Kilo joules etc?) of > the energy calculated? (The "current energy" value in the log-file, for > example, is a number. I'd like to know the units that correspond to it)
The energy doesn't have any units - it is simply the negative log of the molecular probability density function. However, since the CHARMM forcefield is added in, the terms are scaled by RT so they are roughly comparable to CHARMM. Thus, the units are nominally kcal/mol.
Ben Webb, Modeller Caretaker
participants (2)
-
abdullah ahmed -
Modeller Caretaker