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33 * GRoups of Organic Molecules in ACtion for Science
45 real Th; /* Temperature at half step */
46 real T; /* Temperature at full step */
47 tensor ekinh; /* Kinetic energy at half step */
48 tensor ekinh_old; /* Kinetic energy at old half step */
49 tensor ekinf; /* Kinetic energy at full step */
50 real lambda; /* Berendsen coupling lambda */
51 double ekinscalef_nhc; /* Scaling factor for NHC- full step */
52 double ekinscaleh_nhc; /* Scaling factor for NHC- half step */
53 double vscale_nhc; /* Scaling factor for NHC- velocity */
57 int nat; /* Number of atoms in this group */
58 rvec u; /* Mean velocities of home particles */
59 rvec uold; /* Previous mean velocities of home particles */
60 double mA; /* Mass for topology A */
61 double mB; /* Mass for topology B */
65 real cos_accel; /* The acceleration for the cosine profile */
66 real mvcos; /* The cos momenta of home particles */
67 real vcos; /* The velocity of the cosine profile */
72 int ngtc; /* The number of T-coupling groups */
73 t_grp_tcstat *tcstat; /* T-coupling data */
74 tensor **ekin_work_alloc; /* Allocated locations of ekin_work */
75 tensor **ekin_work; /* Work arrays for tcstat per thread */
76 int ngacc; /* The number of acceleration groups */
77 t_grp_acc *grpstat; /* Acceleration data */
78 tensor ekin; /* overall kinetic energy */
79 tensor ekinh; /* overall 1/2 step kinetic energy */
80 real dekindl; /* dEkin/dlambda at half step */
81 real dekindl_old; /* dEkin/dlambda at old half step */
82 t_cos_acc cosacc; /* Cosine acceleration data */
85 #define GID(igid, jgid, gnr) ((igid < jgid) ? (igid*gnr+jgid) : (jgid*gnr+igid))