added Verlet scheme and NxN non-bonded functionality

[alexxy/gromacs.git] / src / tools / addconf.c

diff --git a/src/tools/addconf.c b/src/tools/addconf.c
index aad6a64a7c5483dc8093d5eded1089e199b146df..a474002228e533172b9b74c13570949b6ab8fe4b 100644 (file)
--- a/src/tools/addconf.c
+++ b/src/tools/addconf.c
@@ -267,8 +267,8 @@ void do_nsgrid(FILE *fp,gmx_bool bVerbose,
   /* create free energy data to avoid NULLs */
   snew(ir->fepvals,1);
   printf("Neighborsearching with a cut-off of %g\n",rlong);
-  init_forcerec(stdout,oenv,fr,NULL,ir,mtop,cr,box,FALSE,NULL,NULL,NULL,NULL,
-                TRUE,-1);
+  init_forcerec(stdout,oenv,fr,NULL,ir,mtop,cr,box,FALSE,
+                NULL,NULL,NULL,NULL,NULL,TRUE,-1);
   if (debug)
     pr_forcerec(debug,fr,cr);
 
@@ -528,7 +528,7 @@ void add_conf(t_atoms *atoms, rvec **x, rvec **v, real **r, gmx_bool bSrenew,
        atoms->resinfo[atoms->nres-1].nr = resnr;
        /* calculate shift of the solvent molecule using the first atom */
        copy_rvec(x_solvt[i],dx);
-       put_atoms_in_box(box,1,&dx);
+       put_atoms_in_box(ePBC,box,1,&dx);
        rvec_dec(dx,x_solvt[i]);
       }
       atoms->atom[atoms->nr] = atoms_solvt->atom[i];