Remove dysfunctional QMMM interface pt2

[alexxy/gromacs.git] / src / gromacs / gmxpreprocess / grompp.cpp

diff --git a/src/gromacs/gmxpreprocess/grompp.cpp b/src/gromacs/gmxpreprocess/grompp.cpp
index 0ba7a763c5fcd77939ce24aa03f3f59b0f1b5d1b..20ad419a74fe14c892c317bfd89b8afc1c866ad0 100644 (file)
--- a/src/gromacs/gmxpreprocess/grompp.cpp
+++ b/src/gromacs/gmxpreprocess/grompp.cpp
@@ -80,7 +80,6 @@
 #include "gromacs/mdlib/compute_io.h"
 #include "gromacs/mdlib/constr.h"
 #include "gromacs/mdlib/perf_est.h"
-#include "gromacs/mdlib/qmmm.h"
 #include "gromacs/mdlib/vsite.h"
 #include "gromacs/mdrun/mdmodules.h"
 #include "gromacs/mdtypes/inputrec.h"
@@ -1771,7 +1770,6 @@ int gmx_grompp(int argc, char* argv[])
     double                               reppow;
     const char*                          mdparin;
     bool                                 bNeedVel, bGenVel;
-    gmx_bool                             have_atomnumber;
     gmx_output_env_t*                    oenv;
     gmx_bool                             bVerbose = FALSE;
     warninp*                             wi;
@@ -1959,25 +1957,6 @@ int gmx_grompp(int argc, char* argv[])
         warning_note(wi, "Temperature coupling is ignored with SD integrators.");
     }
 
-    /* If we are doing QM/MM, check that we got the atom numbers */
-    have_atomnumber = TRUE;
-    for (gmx::index i = 0; i < gmx::ssize(atypes); i++)
-    {
-        have_atomnumber = have_atomnumber && (atypes.atomNumberFromAtomType(i) >= 0);
-    }
-    if (!have_atomnumber && ir->bQMMM)
-    {
-        warning_error(
-                wi,
-                "\n"
-                "It appears as if you are trying to run a QM/MM calculation, but the force\n"
-                "field you are using does not contain atom numbers fields. This is an\n"
-                "optional field (introduced in GROMACS 3.3) for general runs, but mandatory\n"
-                "for QM/MM. The good news is that it is easy to add - put the atom number as\n"
-                "an integer just before the mass column in ffXXXnb.itp.\n"
-                "NB: United atoms have the same atom numbers as normal ones.\n\n");
-    }
-
     /* Check for errors in the input now, since they might cause problems
      * during processing further down.
      */