269 search results - page 7 / 54 » Reconfigurable Molecular Dynamics Simulator |
JCC
2011
13 years 6 months ago
2011
Abstract: With today’s available computer power, free energy calculations from equilibrium molecular dynamics simulations “via counting” become feasible for an increasing num...
CPHYSICS
2007
13 years 11 months ago
2007
A new method was proposed by Mongan et al for constant pH molecular dynamics simulation and was implemented in AMBER 8 package. Protonation states are modeled with different char...
IV
1999
IEEE
14 years 3 months ago
1999
IEEE
We have developed atomic-scale material models capable of melting, crystallization and amorphization. These models feature molecular dynamics governed by Langevin equations of mot...
CPHYSICS
2006
13 years 11 months ago
2006
Progress in adapting molecular dynamics algorithms for systems with short-range interactions to utilize the features of modern supercomputers is described. Efficient utilization o...
ICPP
2006
IEEE
14 years 5 months ago
2006
IEEE
— Molecular Dynamics (MD) is an important atomistic simulation technique, with widespread use in computational chemistry, biology, and materials. An important limitation of MD is...