Dynamics and geometry optimization with ChemShell
Dynamics and geometry optimization with ChemShell
Dynamics and geometry optimization with ChemShell
SHOW LESS
Create successful ePaper yourself
Turn your PDF publications into a flip-book with our unique Google optimized e-Paper software.
Molecular <strong>Dynamics</strong> in <strong>ChemShell</strong><br />
NVE, NVT, NPT,<br />
constant friction<br />
MD driver<br />
from DL_POLY<br />
Rigid body motion<br />
(quaternions)<br />
Monte Carlo<br />
sampling<br />
Distance <strong>and</strong><br />
other constraints<br />
(SHAKE)<br />
Johannes Kästner<br />
STFC Daresbury Lab<br />
11
Change language