最终选中心分子为COO, SDF的原子为体系中所有的水使中心分子在盒子内居中, 同时所有其他分子处于盒子内 gmx_mpi trjconv -s md0.tpr -f md0.trr -n sdf.ndx -o md0_cnt.xtc -center -ur compact -pbc molSelect group for centering时选择中心分子组, Select group for output时选择System组按中心分子对...
Select group for least squares fit时选择中心分子组, Select group for output时选择System组。就是第...
Select group for centering时选择中心分子组, Select group for output时选择System组 2.gmx trjconv -s md.tpr -f cen.xtc -n index.ndx -o rot+trans.xtc -fit rot+trans Select group for least squares fit时选择中心分子组, Select group for output时选择System组 gmx spatial -s md.tpr -f rot+...
Select group for centering时选择中心分子组,Select group for output时选择System组 按中心分子对轨迹进行叠合, 移除中心分子的转动和平动 gmx_mpi trjconv -s md0.tpr -f md0_cnt.xtc -n sdf.ndx -o md0_cnt_fit.xtc -fit rot+trans Select group for least squares fit时选择中心分子组,Select group ...
#Select 1 ("Protein") as the group to be centered and 0 ("System") for output 1. 2. RMSD计算 代码解读 gmx rms -s md_0_1.tpr -f md_0_1_noPBC.xtc -o rmsd.xvg -tu ns #计算模拟后的 #Choose 4 ("Backbone") for both the least-squares fit and the group for RMSD calculation...
printf("\nSelect the index group that was used for the least squares fit in gmx " "covar\n"); get_index(atoms, indexfile, 1, &nfit, &ifit, &grpname); snew(w_rls, atoms->nr); Expand Down 2 changes: 1 addition & 1 deletion 2 src/gromacs/gmxana/gmx_bar.cpp Show comments...
Select group for least squares fit时选择中心分子组, Select group for output时选择System组。就是第...
Select group for least squares fit时选择中心分子组, Select group for output时选择System组。就是第...