但是我不用管道，直接执行gmx_mpi trjconv -f new.gro -s min.tpr -o test.gro -pbc whole后再...
gmx trjconv -f heat.xtc -onew.xtc -s heat.tpr -pbc whole 再使用VMD先载入.gro文件，再载入新...
timestep(0)Change time step between input frames (ps)-pbc<enum>(none)PBC treatment (see help text for full description): none, mol, res, atom, nojump, cluster, whole-ur<enum>(rect)Unit-cell representation: rect, tric, compact-[no]center(no)Center atoms in box-boxcenter<enum>(tric)...
第一步处理轨迹:gmx_mpi trjconv -f md.xtc -s md.tpr -o md_pbcwhole.xtc -pbc whole ,输出选0 System,得到的轨迹是whole的,二聚体在溶液中自由游走 第二步:选择一个二聚体中心的原子 gmx_mpi trjconv -f md_pbcwhole.xtc -s md.tpr -o md_pbcwhole_atom.xtc -pbc atom -center -n index....
Make molecules whole for each frame-[no]pbc(yes)Use periodic boundary conditions for distance calculation-sf<file>Provide selections from files-selrpos<enum>(atom)Selection reference positions: atom, res_com, res_cog, mol_com, mol_cog, whole_res_com, whole_res_cog, whole_mol_com, whole_...
-[no]pbc (yes) Use periodic boundary conditions for distance calculation -sf <file> Provide selections from files -selrpos <enum> (atom) Selection reference positions: atom, res_com, res_cog, mol_com, mol_cog, whole_res_com, whole_res_cog, whole_mol_com, whole_mol_cog, part_res_com...
-[no]pbc (yes) Use periodic boundary conditions for distance calculation -sf <file> Provide selections from files -selrpos <enum> (atom) Selection reference positions: atom, res_com, res_cog, mol_com, mol_cog, whole_res_com, whole_res_cog, whole_mol_com, whole_mol_cog, part_res_com...
my_tool.c: In function ‘calc_pbc_cluster’: my_tool.c:88: error: ‘bool’ undeclared (first use in this function) my_tool.c:88: error: (Each undeclared identifier is reported only once my_tool.c:88: error: for each function it appears in.) ...
gmx trjconv -f heat.xtc -onew.xtc -s heat.tpr -pbc whole 再使用VMD先载入.gro文件，再载入新...
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