introduce lipid good grad wrong symplex

[unres.git] / source / unres / src_MD-M / gradient_p.F

diff --git a/source/unres/src_MD-M/gradient_p.F b/source/unres/src_MD-M/gradient_p.F
index 2c670f2..9b1856f 100644 (file)
--- a/source/unres/src_MD-M/gradient_p.F
+++ b/source/unres/src_MD-M/gradient_p.F
@@ -308,7 +308,7 @@ cd      write(iout,*) 'calling int_to_cart'
 #ifdef DEBUG
       write (iout,*) "gcart, gxcart, gloc before int_to_cart"
 #endif
-      do i=1,nct
+      do i=0,nct
         do j=1,3
           gcart(j,i)=gradc(j,i,icg)
           gxcart(j,i)=gradx(j,i,icg)
@@ -349,7 +349,7 @@ C-------------------------------------------------------------------------
 C
 C Initialize Cartesian-coordinate gradient
 C
-      do i=1,nres
+      do i=-1,nres
        do j=1,3
          gvdwx(j,i)=0.0D0
           gradx_scp(j,i)=0.0D0