AMBER Archive (2003)

Subject: Re: EXTRA_PTS: frtype 2 Should not be here

From: Artem Mamonov (artem_at_mercury.chem.pitt.edu)
Date: Tue Feb 25 2003 - 17:49:42 CST

Here is a solution i found:
In extra_pts.f:

new:
            if ( numnghbr(1,m) .lt. 2 .or.numnghbr(2,m) .gt. 1 )then
              write(6,*)'EXTRA_PTS: frtype 2 Should not be here'
              call mexit(6,1)
            endif

old:

            if ( numnghbr(1,m) .ne. 3 .or.numnghbr(2,m) .gt. 0 )then
              write(6,*)'EXTRA_PTS: frtype 2 Should not be here'
              call mexit(6,1)
            endif

Artem Mamonov
Graduate Student
Department of Chemistry
University of Pittsburgh
Pittsburgh PA 15260
Tel:(412) 624-7125