[gmx-users] A question regarding single sum virial

Tsjerk Wassenaar tsjerkw at gmail.com
Wed Aug 12 22:01:14 CEST 2009

Hi Lanyuan Lu,

It's described in detail in Chapter 2 of Henk Bekkers PhD thesis, available at:



2009/8/12 LuLanyuan <lulanyuan at msn.com>:
> Hello all,
> I got a question when I read the the manual chapter for the single sum
> virial (p195-196).  In eq (B.3) we have r_ij_n=r_i+delta_i-r_j. Shouldn't
> delta here also depend on index j? I think delta is zero when particle i and
> j are close. And delta can be something else when any x/y/z component of
> r_i-r_j is larger than half box length. But from eq (B.5) to (B.11) it seems
> delta_i only depends on index i and I got confused.
> Could anyone explain it to me?
> Thanks very much!
> Lanyuan Lu
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Tsjerk A. Wassenaar, Ph.D.
Junior UD (post-doc)
Biomolecular NMR, Bijvoet Center
Utrecht University
Padualaan 8
3584 CH Utrecht
The Netherlands
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