[gmx-users] Microcanonical

A B n.ellen at hotmail.com
Mon May 22 14:36:40 CEST 2006

>Please refer to my recent paper, J. Chem. Theor. Comp. 2 (2006) 1-11.

Yes, this is exactly what I mean - an appropriate smoothing function 
("shift") works fine, but simple group-based truncation does not; that this 
does not work has indeed been known since long before GROMACS was born. 
Maybe the "NVE cutoff" issue is merely semantic, where cutoff should be 
interpreted in a slightly restricted sense as "spherical cutoff method using 
group-based truncation"?

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