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forcite模擬金屬離子遷移速率
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Forcefield : COMPASS (Version 2.8) Charges : Forcefield assigned Electrostatic terms: Summation method : Group based Cutoff distance : 15.5 A Spline width : 1 A Buffer width : 0.5 A van der Waals terms: Summation method : Group based Cutoff distance : 15.5 A Spline width : 1 A Long range correction : YES Buffer width : 0.5 A Warning the calculated value of the energy may not be reliable, as the charge groups are large relative to the cutoff. Try reducing the charge group size or use a cutoff of at least 22 Angstroms. Dynamics calculation - Aborting dynamics. An unphysical integration step (>100 Angstroms) has been detected. Try relaxing the structure with geometry optimization, reducing the time step, reducing the temperature or a combination of these. 一直出現(xiàn)上述錯(cuò)誤，我該了Cutoff distance 變成了30還是不行，又出現(xiàn)了如下錯(cuò)誤： Forcefield : COMPASS (Version 2.8) Charges : Forcefield assigned Electrostatic terms: Summation method : Group based Cutoff distance : 30 A Spline width : 1 A Buffer width : 0.5 A van der Waals terms: Summation method : Group based Cutoff distance : 30 A Spline width : 1 A Long range correction : YES Buffer width : 0.5 A Dynamics calculation - Aborting dynamics. An unphysical integration step (>100 Angstroms) has been detected. Try relaxing the structure with geometry optimization, reducing the time step, reducing the temperature or a combination of these. |
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