[gmx-users] A question regarding single sum virial

LuLanyuan lulanyuan at msn.com
Wed Aug 12 21:50:25 CEST 2009

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

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20090812/28c536b0/attachment.html>

More information about the gromacs.org_gmx-users mailing list