Add cutoff radius and skin as parameters of simulation

Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
2022-02-28 22:34:42 +01:00
parent 1389f89fb7
commit 022aa75c75
4 changed files with 48 additions and 42 deletions
--- a/gromacs/includes/parameter.h
+++ b/gromacs/includes/parameter.h
@@ -46,6 +46,7 @@ typedef struct {
    MD_FLOAT dt;
    MD_FLOAT dtforce;
    MD_FLOAT cutforce;
+    MD_FLOAT skin;
    MD_FLOAT cutneigh;
    int nx, ny, nz;
    MD_FLOAT lattice;