1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
|
class MicroCanonicalMD
: MolecularDynamics
{
%TypeHeaderCode
#include <BALL/MOLMEC/MDSIMULATION/microCanonicalMD.h>
%End
public:
MicroCanonicalMD();
MicroCanonicalMD(ForceField&);
MicroCanonicalMD(ForceField&, SnapShotManager*);
MicroCanonicalMD(ForceField&, SnapShotManager*, const Options&);
MicroCanonicalMD(const MicroCanonicalMD&);
~MicroCanonicalMD();
virtual bool setup(ForceField&, SnapShotManager*);
virtual bool setup(ForceField&, SnapShotManager*, const Options&);
virtual bool specificSetup();
virtual void setTimeStep(double);
virtual bool simulate(bool restart = false);
virtual bool simulateIterations(Size, bool restart = false);
virtual bool simulateTime(double, bool restart = false);
};
|
