scholarly journals Notes and Correspondence: Drawings of Standard Apparatus

1920 ◽  
Vol 12 (8) ◽  
pp. 817-817
Author(s):  
W. Collins
Keyword(s):  
1925 ◽  
Vol 17 (6) ◽  
pp. 654-654
Author(s):  
W Collins ◽  
W Boughton ◽  
H Howe ◽  
F Smither ◽  
G Spencer ◽  
...  
Keyword(s):  

Author(s):  
Benedict Leimkuhler ◽  
Charles Matthews

We present an approach to Langevin dynamics in the presence of holonomic constraints based on decomposition of the system into components representing geodesic flow, constrained impulse and constrained diffusion. We show that a particular ordering of the components results in an integrator that is an order of magnitude more accurate for configurational averages than existing alternatives. Moreover, by combining the geodesic integration method with a solvent–solute force splitting, we demonstrate that stepsizes of at least 8 fs can be used for solvated biomolecules with high sampling accuracy and without substantially altering diffusion rates, approximately increasing by a factor of two the efficiency of molecular dynamics sampling for such systems. The methods described in this article are easily implemented using the standard apparatus of modern simulation codes.


1982 ◽  
Vol 25 (3) ◽  
pp. 219-220
Author(s):  
Yu. G. Zakharenko ◽  
A. V. Kotkov ◽  
N. A. Mel'nikov

1992 ◽  
Vol 35 (10) ◽  
pp. 1195-1197
Author(s):  
V. A. Tishchenko ◽  
L. V. Vasenkov ◽  
V. I. Tokatly

1979 ◽  
Vol 22 (4) ◽  
pp. 434-435
Author(s):  
F. G. El'darov ◽  
O. A. Kraev ◽  
G. E. Kuz'min

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