Candidate_v1.7.0
stable
|
Last change
on this file since e9f307 was 50d49d, checked in by Frederik Heber <heber@…>, 10 years ago |
|
FIX: Renamed FitParticleCharges -> FitPartialCharges.
- fitting partial charges is much clearer and the proper word for the action,
also the class that does all the work is called PartialNucleiChargeFitter.
- all files, all classes.
- also renamed fit-particle-charges -> fit-partial-charges, also all files,
within all tests and the command itself.
|
-
Property mode
set to
100644
|
|
File size:
561 bytes
|
| Rev | Line | |
|---|
| [c4a323] | 1 | REMARK created by molecuilder on Thu Jul 25 17:13:03 2013, time step 0
|
|---|
| 2 | ATOM 1 O01 0non 01 4.000 4.000 3.628 0.00 0.00 O 0
|
|---|
| 3 | ATOM 2 H01 0non 01 4.720 4.000 4.186 0.00 0.00 H 0
|
|---|
| 4 | ATOM 3 H02 0non 01 3.280 4.000 4.186 0.00 0.00 H 0
|
|---|
| 5 | CONECT 1 3 2
|
|---|
| 6 | CONECT 2 1
|
|---|
| 7 | CONECT 3 1
|
|---|
| 8 | END
|
|---|
Note:
See
TracBrowser
for help on using the repository browser.
