[gmx-developers] single point energy for QM/MM.

David van der Spoel spoel at xray.bmc.uu.se
Tue Dec 3 16:31:47 CET 2013


I am building an interface to run gromacs as a slave calculator from 
another driver, for QMMM (in the qmmm repo). As such I need to implement 
computing the energy and forces for a given coordinate set (and 
charges). In mdlib/minimize.c there is a routine

static void evaluate_energy(FILE *fplog, t_commrec *cr,
                             gmx_mtop_t *top_global,
                             em_state_t *ems, gmx_localtop_t *top,
                             t_inputrec *inputrec,
                             t_nrnb *nrnb, gmx_wallcycle_t wcycle,
                             gmx_global_stat_t gstat,
                             gmx_vsite_t *vsite, gmx_constr_t constr,
                             t_fcdata *fcd,
                             t_graph *graph, t_mdatoms *mdatoms,
                             t_forcerec *fr, rvec mu_tot,
                             gmx_enerdata_t *enerd, tensor vir, tensor pres,
                             gmx_large_int_t count, gmx_bool bFirst)

would that be a good starting point?
It would have to become non-static.

I do have a tpr file with all information needed.

David van der Spoel, Ph.D., Professor of Biology
Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone:	+46184714205.
spoel at xray.bmc.uu.se    http://folding.bmc.uu.se

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