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Simplify and fix how lambda values are set
[alexxy/gromacs.git]
/
src
/
gromacs
/
gmxana
/
gmx_bar.cpp
diff --git
a/src/gromacs/gmxana/gmx_bar.cpp
b/src/gromacs/gmxana/gmx_bar.cpp
index 601717df3a5d96b841549bc05f4d8d9db4f77d1a..04c9dda231201530f19d03dc4f78e3730e915000 100644
(file)
--- a/
src/gromacs/gmxana/gmx_bar.cpp
+++ b/
src/gromacs/gmxana/gmx_bar.cpp
@@
-3079,7
+3079,7
@@
static void read_barsim_edr(const char* fn, real* temp, sim_data_t* sd)
old_start_lambda = fr->block[i].sub[0].dval[3];
delta_lambda = fr->block[i].sub[0].dval[4];
- if (delta_lambda
>
0)
+ if (delta_lambda
!=
0)
{
gmx_fatal(FARGS, "Lambda values not constant in %s: can't apply BAR method", fn);
}