correct gradient on cray okeanos

[unres.git] / source / unres / src_MD / intcartderiv.F

diff --git a/source/unres/src_MD/intcartderiv.F b/source/unres/src_MD/intcartderiv.F
index e3ae39d..b9cb967 100644 (file)
--- a/source/unres/src_MD/intcartderiv.F
+++ b/source/unres/src_MD/intcartderiv.F
@@ -109,7 +109,7 @@ c the conventional case
 c    Obtaining the gamma derivatives from sine derivative                               
        if (phi(i).gt.-pi4.and.phi(i).le.pi4.or.
      &     phi(i).gt.pi34.and.phi(i).le.pi.or.
-     &     phi(i).gt.-pi.and.phi(i).le.-pi34) then
+     &     phi(i).ge.-pi.and.phi(i).le.-pi34) then
          call vecpr(dc_norm(1,i-1),dc_norm(1,i-2),vp1)
          call vecpr(dc_norm(1,i-3),dc_norm(1,i-1),vp2)
          call vecpr(dc_norm(1,i-3),dc_norm(1,i-2),vp3)