Hello,
I am confused about a point. I am working on gas adsorption in metal organic frameworks(MOF). Sometimes I want to try modifying forcefield parameters for the gas or for the MOF. For example, I want to use UFF for the MOF but changing the epsilon value of the carbons with a factor. To be able to do this I import Dreiding from the forcefield manager and enter distance and energy values from UFF into the LJ 12-6 section. I found out that the results differ when for a simulation I select Universal from the forcefield and select "Calculate automatically" and when I prepare the forcefield with entering UFF parameters in Dreiding and deselect "Calculate automatically". So when I use that Dreiding forcefield with UFF parameters entered into it I do not say "Calculate" or "Calculate automatically" again. I just consider the forcefield types (I see them with labelling and selecting forcefield type as the label) assigned to the atoms and change the values with UFF parameters.
When I tried this with Sorption I had 2.79 molecules/cell with Universal and 1.218 molecules/cell with UFF entered into Dreiding.
Do you have any comment on this? Thank you very much.
Kind regards,
I am confused about a point. I am working on gas adsorption in metal organic frameworks(MOF). Sometimes I want to try modifying forcefield parameters for the gas or for the MOF. For example, I want to use UFF for the MOF but changing the epsilon value of the carbons with a factor. To be able to do this I import Dreiding from the forcefield manager and enter distance and energy values from UFF into the LJ 12-6 section. I found out that the results differ when for a simulation I select Universal from the forcefield and select "Calculate automatically" and when I prepare the forcefield with entering UFF parameters in Dreiding and deselect "Calculate automatically". So when I use that Dreiding forcefield with UFF parameters entered into it I do not say "Calculate" or "Calculate automatically" again. I just consider the forcefield types (I see them with labelling and selecting forcefield type as the label) assigned to the atoms and change the values with UFF parameters.
When I tried this with Sorption I had 2.79 molecules/cell with Universal and 1.218 molecules/cell with UFF entered into Dreiding.
Do you have any comment on this? Thank you very much.
Kind regards,
