added Verlet scheme and NxN non-bonded functionality

[alexxy/gromacs.git] / include / types / inputrec.h

diff --git a/include/types/inputrec.h b/include/types/inputrec.h
index c7deddf4f7fe7a8106dfc3437513d349b27c7e28..008b6a987b5aef33b33faf7a53a587c73dd0e365 100644 (file)
--- a/include/types/inputrec.h
+++ b/include/types/inputrec.h
@@ -269,7 +269,8 @@ typedef struct {
   gmx_large_int_t nsteps;      /* number of steps to be taken                  */
   int  simulation_part; /* Used in checkpointing to separate chunks */
   gmx_large_int_t init_step;   /* start at a stepcount >0 (used w. tpbconv)    */
-  int  nstcalcenergy;  /* fequency of energy calc. and T/P coupl. upd. */
+  int  nstcalcenergy;  /* frequency of energy calc. and T/P coupl. upd.        */
+  int  cutoff_scheme;   /* cut-off scheme: group or verlet              */
   int  ns_type;                /* which ns method should we use?               */
   int  nstlist;                /* number of steps before pairlist is generated */
   int  ndelta;         /* number of cells per rlong                    */
@@ -286,6 +287,7 @@ typedef struct {
   double init_t;       /* initial time (ps)                            */
   double delta_t;      /* time step (ps)                               */
   real xtcprec;         /* precision of xtc file                        */
+  real fourier_spacing; /* requested fourier_spacing, when nk? not set  */
   int  nkx,nky,nkz;     /* number of k vectors in each spatial dimension*/
                         /* for fourier methods for long range electrost.*/
   int  pme_order;       /* interpolation order for PME                  */
@@ -310,6 +312,7 @@ typedef struct {
   rvec posres_com;      /* The COM of the posres atoms                  */
   rvec posres_comB;     /* The B-state COM of the posres atoms          */
   int  andersen_seed;   /* Random seed for Andersen thermostat (obsolete) */
+  real verletbuf_drift; /* Max. drift (kJ/mol/ps/atom) for list buffer  */
   real rlist;          /* short range pairlist cut-off (nm)            */
   real rlistlong;      /* long range pairlist cut-off (nm)             */
   real rtpi;            /* Radius for test particle insertion           */