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 */
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 */
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 */
int coulombtype; /* Type of electrostatics treatment */
+ int coulomb_modifier; /* Modify the Coulomb interaction */
real rcoulomb_switch; /* Coulomb switch range start (nm) */
real rcoulomb; /* Coulomb cutoff (nm) */
real epsilon_r; /* relative dielectric constant */
int sa_algorithm; /* Algorithm for SA part of GBSA */
real sa_surface_tension; /* Energy factor for SA part of GBSA */
int vdwtype; /* Type of Van der Waals treatment */
+ int vdw_modifier; /* Modify the VdW interaction */
real rvdw_switch; /* Van der Waals switch range start (nm) */
real rvdw; /* Van der Waals cutoff (nm) */
int eDispCorr; /* Perform Long range dispersion corrections */