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Wrong charges passed from AMBER patch #165

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GiovanniBussi opened this issue Jul 31, 2015 · 0 comments
Closed

Wrong charges passed from AMBER patch #165

GiovanniBussi opened this issue Jul 31, 2015 · 0 comments

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@GiovanniBussi
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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

GiovanniBussi added a commit that referenced this issue Sep 21, 2015
Related to #165

[makedoc]
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