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
Hitta bästa priserna & produkterna http://shopping.msn.se/
More information about the gromacs.org_gmx-users