lammps手册解释是Bond atoms %d %d missing on proc %d at step %ld。One or both of 2 atoms ...
如题，将盒子尺寸向Z轴正方向增加20埃以后，就报错Bond atoms missing，使用的命令是：change_box all ...
3). This finding is intuitive and supports the validity of our coarse-grained model because it is able to recapitulate the results of all-atom SMD simulations6. Classification of bond types by clustering analysis on phase diagrams In Fig. 2e–g, we have explored the model parameter space to...
Some third parties are outside of the European Economic Area, with varying standards of data protection. See our privacy policy for more information on the use of your personal data. Manage preferences for further information and to change your choices. Accept all cookies ...
in contrast to MO theory.Further VB theory makes an interesting prediction based on a consideration of the pointgroup symmetry theorem of equation (8): for a reflection o fixing two C atoms of an evenN-annulene, say atoms 1 and N/2 + 1 ,onesees that o is a product of N/2 -1trans...
As this information is essential for various applications in chemistry, we consider the problem of recovering bond type information using a scoring function for the possible valences of each atom-the BOND TYPE ASSIGNMENT problem. We prove the NP-hardness of BOND TYPE ASSIGNMENT and give an exact...
Thus, both prokaryotic clades are missing the equivalent of human VKORC1 sequence residues Leu65 through Asn77 that comprise the distal C-terminal residues of the large loops in clade 2, 3 and 4 sequences. Differential clade-specific absences of additional sequence segments ...
lammps手册解释是Bond atoms %d %d missing on proc %d at step %ld。One or both of 2 atoms ...
. Applying pulling force led to complete protein unfolding and exposure of the ester bond to water (Fig.4d). To estimate the reactivity of the ester bonds in the three conditions, we quantified the number of water molecules within 5 Å from the Oε1 atom of the Gln-141. For C1WT...
These results indicate that the holes in the compressed octahedra are not localized on a single Bi atom but instead occupy a more spatially distributed state involving the ligand oxygen orbitals. Previous investigations suggest this state is well described by hybridization between a Bi 6s orbital and...