Add_FitFragmentPartialChargesAction
Fix_ChargeSampling_PBC
Fix_FitPartialCharges
|
Last change
on this file since eca3b6 was 4782599, checked in by Frederik Heber <heber@…>, 15 years ago |
|
FIX: new regression test for PrincipalAxisSystemAction is prone to numerical instability.
- if we test for 0, 1e-17 is not a match ...
- renamed former subfolder 5 to PrincipalAxisSystem according to new naming
scheme.
- Action also now solves for the eigen system of the 3x3 inertia tensor and
prints eigenvalues.
|
-
Property mode
set to
100644
|
|
File size:
107 bytes
|
| Rev | Line | |
|---|
| [cd7a87] | 1 | 3
|
|---|
| 2 | Created by molecuilder on Thu Dec 30 10:10:30 2010
|
|---|
| 3 | O 0 0 0
|
|---|
| 4 | H 0.758602 0 0.504284
|
|---|
| 5 | H 0.758602 0 -0.504284
|
|---|
Note:
See
TracBrowser
for help on using the repository browser.
