AMBER Archive (2007)

Subject: AMBER: bug in nonbond_list.f (nee ew_setup.f)

From: Dan Kidger (dank_at_clearspeed.com)
Date: Mon Jul 02 2007 - 04:42:58 CDT

Both Amber8 and Amber9 contain the line
    nogrdptrs=nogrdptrs .or.( (nucgrd1 <= 2*nghb+2) .or. &
            (nucgrd1 <= 2*nghb+2) .or. &
            (nucgrd1 <= 2*nghb+2) )
in subroutine setup_grids()

This looks wrong since all three of the conditioned or-ed together are
identical

Should the latter two be nucgrd2 and nucgrd3 ?

Daniel

Dr. Daniel Kidger, Technical Consultant, ClearSpeed Technology plc,
Bristol, UK
E: daniel.kidger_at_clearspeed.com
T: +44 117 317 2030
M: +44 7738 458742
"Write a wise saying and your name will live forever." - Anonymous.
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