Added citation for new analysis functionality.

Change-Id: I91e90c5b00db740cfc072cd65ada2c5f9c70941c

diff --git a/src/gromacs/gmxana/gmx_nmeig.cpp b/src/gromacs/gmxana/gmx_nmeig.cpp
index 23996278460914d74d106e5fb20bc3c5c8751e58..10b44415ed3d41aef354ddbd3e6ada4c2a0208a9 100644 (file)
--- a/src/gromacs/gmxana/gmx_nmeig.cpp
+++ b/src/gromacs/gmxana/gmx_nmeig.cpp
@@ -790,6 +790,7 @@ int gmx_nmeig(int argc, char *argv[])
     {
         analyzeThermochemistry(stdout, top, top_x, atom_index, eigenvalues,
                                T, P, sigma_r, scale_factor, linear_toler);
+        please_cite(stdout, "Spoel2018a");
     }
     else
     {

diff --git a/src/gromacs/utility/pleasecite.cpp b/src/gromacs/utility/pleasecite.cpp
index 261d733b5b7b0abde00fbef2e4417b62f9886808..232c4c44a0d489f23ccdf8d612f448226a9b5b6b 100644 (file)
--- a/src/gromacs/utility/pleasecite.cpp
+++ b/src/gromacs/utility/pleasecite.cpp
@@ -377,6 +377,11 @@ void please_cite(FILE *fp, const char *key)
           "Quantifying Artifacts in Ewald Simulations of Inhomogeneous Systems with a Net Charge",
           "J. Chem. Theory Comput.",
           10, 2014, "381-393" },
+        { "Spoel2018a",
+          "D. van der Spoel, M. M. Ghahremanpour, J. Lemkul",
+          "Small Molecule Thermochemistry: A Tool For Empirical Force Field Development",
+          "J. Phys. Chem. A",
+          122, 2018, "8982-8988" },
         { "Lindahl2014",
           "V. Lindahl, J. Lidmar, B. Hess",
           "Accelerated weight histogram method for exploring free energy landscapes",