atomes 1.1.14
atomes: an atomic scale modeling tool box
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#include <global.h>
Data Fields | |
gboolean | prepare_file [2] |
gboolean | afp [MAXDATC+MAXDATA] |
int | type |
int | energy_unit |
int | atom_init |
int | molecules |
struct field_molecule * | first_molecule |
int | nbody [5] |
struct field_nth_body * | first_body [5] |
double *** | cross |
int | extern_fields |
struct field_external * | first_external |
double * | sys_opts |
double * | io_opts |
double * | ana_opts |
double * | elec_opts |
double * | vdw_opts |
double * | met_opts |
double * | equi_opts |
int | ensemble |
int | thermostat |
double * | thermo_opts |
double * | md_opts |
double * | out_opts |
struct field_nth_body* first_body[5] |
struct field_external* first_external |
struct field_molecule* first_molecule |
int thermostat |