Re: [gmx-users] how to obtain the hydrogen bond energy?

On Tue, 24 Nov 2009, lammps lammps wrote: Hi, I used the OPLS-AA FF to simulate the PEO and water systems.  The are hydrogen bond between PEO and water. I want to obtain the average energy of these dydrogen bond. How can I do? Should I calculate the free energy? Any idea is appreciated. Thanks

Re: [gmx-users] how to obtain the hydrogen bond energy?

delta G = -R*T*ln(K). Now its just a matter of describing your hbond cleavage reaction. For water, the reaction is usualy bonded<-->nonbonded, and a geometrical criteria is usualy applied. Take a look for example at this paper: "The Distribution of Acceptor and Donor Hydrogen Bonds in Bulk Liquid W

Re: [gmx-users] how to obtain the hydrogen bond energy?

lammps lammps wrote: Hi, I used the OPLS-AA FF to simulate the PEO and water systems. The are hydrogen bond between PEO and water. I want to obtain the average energy of these dydrogen bond. How can I do? Should I calculate the free energy? First, you have to define the energy change :-) Th

[gmx-users] how to obtain the hydrogen bond energy?

Hi, I used the OPLS-AA FF to simulate the PEO and water systems. The are hydrogen bond between PEO and water. I want to obtain the average energy of these dydrogen bond. How can I do? Should I calculate the free energy? Any idea is appreciated. Thanks in advance. -- wende -- wende -- gmx-

[gmx-users] how to obtain the hydrogen bond energy?

Hi, I used the OPLS-AA FF to simulate the PEO and water systems. The are hydrogen bond between PEO and water. I want to obtain the average energy of these dydrogen bond. How can I do? Should I calculate the free energy? Any idea is appreciated. Thanks in advance. -- wende -- gmx-users mailing