See for example eq. 19 & 20 at JCP 129, 84505 ( http://dx.doi.org/10.1063/1.2968608). Is this what you meant? Omer.
On Mon, Dec 14, 2009 at 06:56, Mark Abraham <mark.abra...@anu.edu.au> wrote: > I think that the problem comes from pbc handling for molecules splited >> across boundaries - I expect : do something before calc_xcm. >> I could run trjconv before run tool, but I 'd like to use the original >> trajectories and handle them correctly. >> Any suggestion is appreciable. >> > >
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