有关Select详细的语法和使用实例在李老师的博文中有详细的介绍,感兴趣的可以访问这里GROMACS选区(selection)语法及用法。 若是没有明智地提前将原子名称区分好,或是即使用Select语法也无法选定特定的组,就只好通过建立相应的索引文件了。在distance与gangle等命令中所用的组往往需要选定两个位置,这两个位置应当在索引文...
box大小是9.15084 9.15084 12，我用gmx select -f md.gro -on →rdist = distance from ...
box大小是9.15084 9.15084 12，我用gmx select -f md.gro -on →rdist = distance from ...
sum_gyro_tot /= frame; sum_pers_tot /= frame;fprintf(stdout,"\nAverage end to end distance: %.3f (nm)\n",std::sqrt(sum_eed2_tot));fprintf(stdout,"\nAverage radius of gyration: %.3f (nm)\n",std::sqrt(sum_gyro_tot));if(opt2bSet("-p", NFILE, fnm)) {fprintf(stdout,"\...
8. cover further distance 走的更远 9. well function 运转正常 10. purchase= buy 购买 11. enhance 加强 12. stimulate 刺激 13. domestic 国内的 14. metropolis 大都市 15. dense population 人口密集 16. density 密度 17. satellite cities 卫星城 ...
jz = x[3*k+2];/* Calculate distance */dx = ix - jx; dy = iy - jy; dz = iz - jz; rsq = dx*dx+dy*dy+dz*dz;/* Calculate 1/r and 1/r2 */rinv =gmx_invsqrt(rsq);/* Load parameters for j atom */isaj = invsqrta[k]; ...
box大小是9.15084 9.15084 12，我用gmx select -f md.gro -on →rdist = distance from ...
box大小是9.15084 9.15084 12，我用gmx select -f md.gro -on →rdist = distance from ...
{"-rms", FALSE, etBOOL, {&bRMS},"Cluster on RMS or distance"}, {"-cutoff", FALSE, etREAL, {&cutoff},"Maximum RMSD/distance for belonging to the same cluster"} };#defineNPA asize(pa)FILE *fp; t_pdbfile **pdbf =NULL;intnpdbf;if(!parse_common_args(&argc, argv,0, NFILE, ...
intgmx_polystat(intargc,char*argv[]){constchar*desc[] = {"[THISMODULE] plots static properties of polymers as a function of time","and prints the average.[PAR]","By default it determines the average end-to-end distance and radii","of gyration of polymers. It asks for an index group...