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1 | 1 |
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2 | 2 | #include "openmmmolecule.h" |
3 | 3 |
|
4 | | -#include "SireMol/core.h" |
5 | | -#include "SireMol/moleditor.h" |
6 | | -#include "SireMol/atomelements.h" |
7 | 4 | #include "SireMol/atomcharges.h" |
8 | 5 | #include "SireMol/atomcoords.h" |
| 6 | +#include "SireMol/atomelements.h" |
9 | 7 | #include "SireMol/atommasses.h" |
10 | 8 | #include "SireMol/atomproperty.hpp" |
11 | | -#include "SireMol/connectivity.h" |
| 9 | +#include "SireMol/atomvelocities.h" |
12 | 10 | #include "SireMol/bondid.h" |
13 | 11 | #include "SireMol/bondorder.h" |
14 | | -#include "SireMol/atomvelocities.h" |
| 12 | +#include "SireMol/connectivity.h" |
| 13 | +#include "SireMol/core.h" |
| 14 | +#include "SireMol/moleditor.h" |
15 | 15 |
|
| 16 | +#include "SireMM/amberparams.h" |
16 | 17 | #include "SireMM/atomljs.h" |
17 | 18 | #include "SireMM/selectorbond.h" |
18 | | -#include "SireMM/amberparams.h" |
19 | 19 | #include "SireMM/twoatomfunctions.h" |
20 | 20 |
|
21 | 21 | #include "SireMaths/vector.h" |
@@ -257,7 +257,7 @@ OpenMMMolecule::OpenMMMolecule(const Molecule &mol, |
257 | 257 | // its current coordinates (which should represent the |
258 | 258 | // current lambda state) |
259 | 259 | QStringList props = {"LJ", "ambertype", "angle", "atomtype", |
260 | | - "bond", "charge", |
| 260 | + "bond", "charge", "cmap", |
261 | 261 | "dihedral", "element", "forcefield", |
262 | 262 | "gb_radii", "gb_screening", "improper", |
263 | 263 | "intrascale", "mass", "name", |
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