diff -up gromacs-d44d7d6bebdb7fa52090b744854d49f34099e044/src/gromacs/CMakeLists.txt.lmfit gromacs-d44d7d6bebdb7fa52090b744854d49f34099e044/src/gromacs/CMakeLists.txt

--- gromacs-d44d7d6bebdb7fa52090b744854d49f34099e044/src/gromacs/CMakeLists.txt.lmfit	2016-05-10 16:55:17.000000000 +0200

+++ gromacs-d44d7d6bebdb7fa52090b744854d49f34099e044/src/gromacs/CMakeLists.txt	2016-05-12 12:33:06.416806977 +0200

@@ -204,6 +204,7 @@ target_link_libraries(libgromacs

                       ${GMX_EXTRA_LIBRARIES}

                       ${TNG_IO_LIBRARIES}

                       ${FFT_LIBRARIES} ${LINEAR_ALGEBRA_LIBRARIES}

+                      ${LMFIT_LIBRARIES}

                       ${XML_LIBRARIES}

                       ${THREAD_LIB} ${GMX_SHARED_LINKER_FLAGS} ${OPENCL_LIBRARIES}

                       ${GMX_STDLIB_LIBRARIES})

diff -up gromacs-d44d7d6bebdb7fa52090b744854d49f34099e044/src/gromacs/correlationfunctions/CMakeLists.txt.lmfit gromacs-d44d7d6bebdb7fa52090b744854d49f34099e044/src/gromacs/correlationfunctions/CMakeLists.txt

--- gromacs-d44d7d6bebdb7fa52090b744854d49f34099e044/src/gromacs/correlationfunctions/CMakeLists.txt.lmfit	2016-05-10 16:55:17.000000000 +0200

+++ gromacs-d44d7d6bebdb7fa52090b744854d49f34099e044/src/gromacs/correlationfunctions/CMakeLists.txt	2016-05-12 12:33:06.416806977 +0200

@@ -33,9 +33,9 @@

 # the research papers on the package. Check out http://www.gromacs.org.

 file(GLOB GMXCORRFUNC_SOURCES *.cpp)

-file(GLOB LMFIT_SOURCES ${CMAKE_SOURCE_DIR}/src/external/lmfit/*.cpp)

+find_library(LMFIT_LIBRARIES lmfit)

-set(LIBGROMACS_SOURCES ${LIBGROMACS_SOURCES} ${GMXCORRFUNC_SOURCES}  ${LMFIT_SOURCES} PARENT_SCOPE)

+set(LIBGROMACS_SOURCES ${LIBGROMACS_SOURCES} ${GMXCORRFUNC_SOURCES} PARENT_SCOPE)

 if (BUILD_TESTING)

     add_subdirectory(tests)

 endif()

diff -up gromacs-d44d7d6bebdb7fa52090b744854d49f34099e044/src/gromacs/correlationfunctions/expfit.cpp.lmfit gromacs-d44d7d6bebdb7fa52090b744854d49f34099e044/src/gromacs/correlationfunctions/expfit.cpp

--- gromacs-d44d7d6bebdb7fa52090b744854d49f34099e044/src/gromacs/correlationfunctions/expfit.cpp.lmfit	2016-05-10 16:55:17.000000000 +0200

+++ gromacs-d44d7d6bebdb7fa52090b744854d49f34099e044/src/gromacs/correlationfunctions/expfit.cpp	2016-05-12 12:49:08.266651639 +0200

@@ -52,7 +52,7 @@

 #include <algorithm>

-#include "external/lmfit/gmx_lmcurve.h"

+#include <lmcurve_tyd.h>

 #include "gromacs/correlationfunctions/integrate.h"

 #include "gromacs/fileio/xvgr.h"

@@ -448,7 +448,7 @@ static gmx_bool lmfit_exp(int          n

     /* Using default control structure for double precision fitting that

      * comes with the lmfit package (i.e. from the include file).

      */

-    control            = gmx_lm_control_double;

+    control            = lm_control_double;

     control.verbosity  = (bVerbose ? 1 : 0);

     control.n_maxpri   = 0;

     control.m_maxpri   = 0;

@@ -483,14 +483,14 @@ static gmx_bool lmfit_exp(int          n

     do

     {

         ochisq = chisq;

-        gmx_lmcurve(nparam, parm, nfit, x, y, dy,

+        lmcurve_tyd(nparam, parm, nfit, x, y, dy,

                     lmcurves[eFitFn], &control, status);

         chisq = gmx::square(status->fnorm);

         if (bVerbose)

         {

             printf("status: fnorm = %g, nfev = %d, userbreak = %d\noutcome = %s\n",

                    status->fnorm, status->nfev, status->userbreak,

-                   gmx_lm_infmsg[status->outcome]);

+                   lm_infmsg[status->outcome]);

         }

         if (bVerbose)

         {