On 5/7/20 10:57 AM, Devargya Chakraborty wrote:
I think I couldn't frame the question correctly. Let's say I have a silica
surface and I have water droplet on it and after a proper nvt simulation I
want to calculate the interaction energy of the water droplet with the
surface then how can I
I think I couldn't frame the question correctly. Let's say I have a silica
surface and I have water droplet on it and after a proper nvt simulation I
want to calculate the interaction energy of the water droplet with the
surface then how can I use the energy grps option for analysis.
Thanks
On 5/7/20 10:49 AM, Devargya Chakraborty wrote:
Suppose my system contains an anion a cation and water and I have done an
nvt simulation.after the completion I want to see the energy profile of the
individual groups like the cation or the anion etc. Can anybody guide me
how to use the energy
Suppose my system contains an anion a cation and water and I have done an
nvt simulation.after the completion I want to see the energy profile of the
individual groups like the cation or the anion etc. Can anybody guide me
how to use the energy grps option in analysing that.
Thanks
Devargya
On 5/6/20 6:31 PM, Lei Qian wrote:
Dear users,
I know interaction energy calculation is carried out via energygrps setting
in mdp file.
Because free energy-related settings do not include this energygrps
setting, so I think this energygrps setting may NOT be related to free
energy settings.
