<s>
Versatile	O
Object-oriented	O
Toolkit	O
for	O
Coarse-graining	O
Applications	O
(	O
VOTCA	B-Application
)	O
is	O
a	O
Coarse-grained	O
modeling	O
package	O
,	O
which	O
focuses	O
on	O
the	O
analysis	O
of	O
molecular	O
dynamics	O
data	O
,	O
the	O
development	O
of	O
systematic	O
coarse-graining	O
techniques	O
as	O
well	O
as	O
methods	O
used	O
for	O
simulating	O
microscopic	O
charge	O
(	O
and	O
exciton	O
)	O
transport	O
in	O
disordered	O
semiconductors	O
.	O
</s>
<s>
VOTCA	B-Application
has	O
3	O
major	O
parts	O
,	O
the	O
Coarse-graining	O
toolkit	O
(	O
VOTCA-CSG	O
)	O
,	O
the	O
Charge	O
Transport	O
toolkit	O
(	O
VOTCA-CTP	O
)	O
and	O
the	O
Excitation	O
Transport	O
Toolkit	O
(	O
VOTCA-XTP	O
)	O
.	O
</s>
<s>
All	O
of	O
them	O
are	O
based	O
on	O
the	O
VOTCA	B-Application
Tools	O
library	O
,	O
which	O
implements	O
shared	O
procedures	O
.	O
</s>
<s>
VOTCA-CSG	O
supports	O
a	O
variety	O
of	O
different	O
coarse-graining	O
methods	O
,	O
incl	O
.	O
</s>
<s>
(	O
iterative	O
)	O
Boltzmann	O
Inversion	O
,	O
Inverse	O
Monte	O
Carlo	O
,	O
Force	O
Matching	O
(	O
also	O
known	O
as	O
the	O
multiscale	O
coarse-graining	O
method	O
)	O
and	O
the	O
Relative	O
entropy	O
method	O
and	O
hybrid	O
combinations	O
of	O
those	O
as	O
well	O
as	O
optimization-driven	O
approaches	O
,	O
like	O
simplex	B-Algorithm
and	O
CMA	B-Algorithm
.	O
</s>
<s>
To	O
gather	O
statistics	O
VOTCA-CSG	O
can	O
use	O
multiple	O
molecular	O
dynamics	O
package	O
incl	O
.	O
</s>
<s>
GROMACS	B-Application
,	O
DL_POLY	O
,	O
ESPResSo	B-Device
,	O
ESPResSo++	O
,	O
LAMMPS	B-Application
and	O
HOOMD-blue	O
for	O
sampling	O
.	O
</s>
<s>
VOTCA-CTP	O
is	O
a	O
module	O
,	O
which	O
does	O
molecular	O
orbital	O
overlap	O
calculations	O
and	O
can	O
evaluate	O
energetic	O
disorder	O
and	O
electronic	O
couplings	O
needed	O
to	O
estimate	O
charge	O
transport	O
properties	O
.	O
</s>
<s>
VOTCA-XTP	O
is	O
an	O
extension	O
to	O
VOTCA-CTP	O
,	O
allowing	O
to	O
simulate	O
excitation	O
transport	O
and	O
properties	O
.	O
</s>
<s>
It	O
features	O
an	O
interface	O
to	O
the	O
Quantum	O
Chemistry	O
package	O
ORCA	B-Application
for	O
large	O
scale	O
production	O
runs	O
.	O
</s>
