59 search results - page 6 / 12 » Computing Molecular Potential Energy Surface with DIET |
ICA3PP
2005
Springer
14 years 1 months ago
2005
Springer
In the present work we describe architectural concepts of the distributed molecular simulation package GridMD. The main purpose of this work is to underline the construction patter...
CPHYSICS
2006
13 years 8 months ago
2006
The WATERWAVES program suite performs complex scattering calculations by propagating a wave packet in a complex, full-dimensional potential for non-rotating (J = 0) but vibrating ...
JCC
2008
13 years 8 months ago
2008
: Implicit solvent models based on the Poisson-Boltzmann (PB) equation are frequently used to describe the interactions of a biomolecule with its dielectric continuum environment. ...
EMMCVPR
2005
Springer
14 years 1 months ago
2005
Springer
Abstract. We introduce a novel implicit approach for single object segmentation in 3D images. The boundary surface of this object is assumed to contain two known curves (the constr...
JCC
2007
13 years 8 months ago
2007
: We report a numerical technique that allows the quantum effects of zero-point motion to be incorporated into Pair Distribution Functions calculated classically for molecules usin...