[gmx-users] A question regarding single sum virial
lulanyuan at msn.com
Wed Aug 12 21:50:25 CEST 2009
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!
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