gmx_fio_select(fp);if(!do_eheader(fp,&file_version,fr,FALSE,&bOK)) {if(bRead) {fprintf(stderr,"\rLast energy frame read %d time %8.3f ", framenr-1,frametime);if(!bOK) {fprintf(stderr,"\nWARNING: Incomplete energy frame: nr %d time %8.3f\n", framenr,fr->t); } }else{...
[DEBUG ] Select groupforoutput [DEBUG ] Selected 21:'GMXMMPBSA_REC_GMXMMPBSA_LIG'[INFO ] Building AMBER topologies from GROMACS files... Done. [INFO ] Loading and checking parameter filesforcompatibility... [INFO ] Preparing trajectoriesforsimulation... [INFO ] 30 frames were processed by ...
gmx_rmpbc(gpbc,atoms->nr,topbox,xtop);/* Fitting is only required for the projection */if(bProj && bFit1) {if(xref1 ==NULL) {printf("\nNote: the structure in %s should be the same\n"" as the one used for the fit in g_covar\n",topfile); }printf("\nSelect the index g...
Multiple illustrating examples can be accessed through gmx_MMPBSA_test, while gmx_MMPBSA_ana provides fast, easy, and efficient access to different graphics plotted from gmx_MMPBSA output files. The latest version (v1.4.3, 26/05/2021) is available free of charge (documentation, test files, ...
ePBC = read_tpx_top(ftp2fn(efTPR, NFILE, fnm),nullptr, box, &natoms,nullptr,nullptr, top);fprintf(stderr,"Select a group of polymer mainchain atoms:\n"); get_index(&top->atoms, ftp2fn_null(efNDX, NFILE, fnm),1, &isize, &index, &grpname); ...