regarding units

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1

Hi Users,

for my system, the total energy is x kcal/mol for 1000 molecules.

is that the molar energy of the system orelse do i need to divide by 1000 to get molar quantity.

regards
karteek kumar

2

Hi Users,

for my system, the total energy is x kcal/mol for 1000 molecules.

is that the molar energy of the system orelse do i need to divide by 1000 to
get molar quantity.

the total energy is always the total energy of the entire system.
mind you, the absolute total energy in classical MD has no meaning.

axel.

3

There is also a thermo_modify norm yes/no option
that will output things like energy with and without
division by N. Check the default for your units choice.

Steve

4

Dr.Axel,

I have a question regarding the comment you made about “absolute total energy”.
Do you mean the absolute total energy is similar to potential energy where only the
difference in potential makes sense? or is it in some other context?

Thanks,
Freddie.

5

Dr.Axel,

I have a question regarding the comment you made about "absolute total
energy".
Do you mean the absolute total energy is similar to potential energy where
only the difference in potential makes sense? or is it in some other context?

no, it is the same context.
the total energy is the sum of potential and kinetic energy.
so any limitation that applies to the meaning of the potential
energy also applies to the total energy.

axel.

6

Dr.Axel,

Thanks for answering.

Freddie.