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We just discovered that charges passed to plumed by sander (both patch for amber14 and native amber15 implementations) are in not in the expected units. A fix to patch and to native amber is required to divide them by a factor 18.2223 (see here).
Notice that currently these variables only affect DHENERGY and DIPOLE. It should be enough to scale the former by 1/332 and the latter by 1/18.2223 to get a value consistent with other MD programs.
Giovanni
The text was updated successfully, but these errors were encountered:
We just discovered that charges passed to plumed by sander (both patch for amber14 and native amber15 implementations) are in not in the expected units. A fix to patch and to native amber is required to divide them by a factor 18.2223 (see here).
Notice that currently these variables only affect DHENERGY and DIPOLE. It should be enough to scale the former by 1/332 and the latter by 1/18.2223 to get a value consistent with other MD programs.
Giovanni
The text was updated successfully, but these errors were encountered: