请问Gromacs中的hydrogen bond life time 是什么意思？其数值大小能说明什么问题？
You need to specify two groups for analysis, which must be either identical or non-overlapping. All hydrogen bonds between the two groups are analyzed. If you set -shell, you will be asked for an additional index group which should contain exactly one atom. In this case, only hydrogen bond...
analysis, which must be either identical or non-overlapping. All hydrogen bonds between the two groups are analyzed. If you set-shell, you will be asked for an additional index group which should contain exactly one atom. In this case, only hydrogen bonds between atoms within the shell ...
60. QTAIM topology graph displays the positions of all bond critical points (BCPs) and the bond paths between atoms. These complexes displayed BCPs between the carbon atoms of TpBd COF and the hydrogen atoms of the [C8mim] cation in addition to the anticipated...
Fig. 5: H-bond formations between pairs of GK-16* and its variants in MD simulations. Full size image GK-16* based pH-responsive coacervate adhesives Fig. 6: GK-16* based pH-responsive coacervate adhesives. Full size image The SFA measurements demonstrate the potential of using GK-16* as...
Structures in the network are analyzed using radial distribution function (RDF), hydrogen bond statistics, and graph theoretical analysis (GTA). Coordination numbers, hydrogen bond statistics, and GTA show a bunching of alcohol-alcohol hydrogen bonds for lower aniline concentrations, while the aniline-...
In addition to this, a smoothing function was also introduced for atom counting within the cutoff distance, where dist(h, O) and dist(n, heavyAtom) are the linear distances relating to the respective hydrogen bond and contact calculations and hcut and heavycut are the respective cutoff ...
The analysis of hydrogen-bonding requires more than simple statistical criteria such as the average number of hydrogen-bonds per molecule: One hydrogen-bond between two molecules can be characterized by its energy and a few (usually 3) geometrical parameters. Chains of hydrogen-bonds need parameters...
请问Gromacs中的hydrogen bond life time 是什么意思？其数值大小能说明什么问题？
generalized LST equation for TIP4P/2005f. A more detailed analysis of how to fit the low-frequency region will be the focus of future work. Since the generalized LST equation is an exact sum rule it can be used to assist in testing the validity of different fit functions....