free energy of solvation

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1

Dear All user,

I am simulating a system that include CO2 and H2O.
How can I calculate free energy of solvation (ΔGsol) for CO2?

thank you.

2

Dear All user,

I am simulating a system that include CO2 and H2O.
How can I calculate free energy of solvation (ΔGsol) for CO2?

the best way to look for an answer to questions like these is to
search the published literature.

axel.

3

Thank you for your reply.
But I didn’t find a literature that it calculate free energy of solvation in lammps.

Dear All user,

I am simulating a system that include CO2 and H2O.
How can I calculate free energy of solvation (ΔGsol) for CO2?

the best way to look for an answer to questions like these is to
search the published literature.

axel.

4

Thank you for your reply.
But I didn't find a literature that it calculate free energy of solvation in
lammps.

please use some common sense here. most of the time, methods do not
depend on a specific MD code. thus first you have to learn how you can
compute a property *in general*, i.e. what methodology can be used to
compute it. most likely there are multiple options for that even.
*then* you can see which of the facilities in LAMMPS can be used to
provide this.

you probably should also discuss with you adviser, since what we are
discussing here are very basic procedures in research and your adviser
is the person in charge of overseeing that you learn and properly
apply them.

axel.

5

Thank you very much.

Thank you for your reply.
But I didn’t find a literature that it calculate free energy of solvation in
lammps.

please use some common sense here. most of the time, methods do not
depend on a specific MD code. thus first you have to learn how you can
compute a property in general, i.e. what methodology can be used to
compute it. most likely there are multiple options for that even.
then you can see which of the facilities in LAMMPS can be used to
provide this.

you probably should also discuss with you adviser, since what we are
discussing here are very basic procedures in research and your adviser
is the person in charge of overseeing that you learn and properly
apply them.

axel.