EchemDID: Difference between revisions
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'''04.09.2018:''' | '''04.09.2018:''' | ||
Testing with variable cut-offs: | '''Testing with variable cut-offs:''' | ||
/home/kristian/sshfs/rocket/echemtest/validation/forces_capa/test_cutoff | |||
The default cut-off for the Coulombic interaction for the Qeq scheme used in EchemDID is 15 Å. Did tests with 20, 30,40.... 100 Å with the distance between plates being 18 Å. Found out that at higher cut-off values, the scheme breaks down entirely. The force and charge distributions become increasingly unphysical. Probably better to use the pre-determined cut-off value parametrized for the force field, even though this might cause the known problems. | The default cut-off for the Coulombic interaction for the Qeq scheme used in EchemDID is 15 Å. Did tests with 20, 30,40.... 100 Å with the distance between plates being 18 Å. Found out that at higher cut-off values, the scheme breaks down entirely. The force and charge distributions become increasingly unphysical. Probably better to use the pre-determined cut-off value parametrized for the force field, even though this might cause the known problems. | ||
Revision as of 15:47, 4 September 2018
04.09.2018: Testing with variable cut-offs:
/home/kristian/sshfs/rocket/echemtest/validation/forces_capa/test_cutoff
The default cut-off for the Coulombic interaction for the Qeq scheme used in EchemDID is 15 Å. Did tests with 20, 30,40.... 100 Å with the distance between plates being 18 Å. Found out that at higher cut-off values, the scheme breaks down entirely. The force and charge distributions become increasingly unphysical. Probably better to use the pre-determined cut-off value parametrized for the force field, even though this might cause the known problems.