Macrocycle Threading: Difference between revisions

Jump to navigation Jump to search
no edit summary
No edit summary
No edit summary
Line 12: Line 12:


The supplementary collective variable [[CV:WORMANG|WORMANG]] is defined as an angle between the normal vector of the plane and a worm segment within the selector zone.
The supplementary collective variable [[CV:WORMANG|WORMANG]] is defined as an angle between the normal vector of the plane and a worm segment within the selector zone.
===References===
* Kulkarni, S. G.; Jelinkova, K.; Necas, M.; Pruckova, Z.; Rouchal, M.; Dastychova, L.; Kulhanek, P.; Vicha, R. A Photochemical/Thermal Switch Based on 4,4 ’-Bis(Benzimidazolio)Stilbene: Synthesis and Supramolecular Properties. ChemPhysChem 2020, 21 (18), 2084–2095. https://doi.org/10.1002/cphc.202000472.
===Examples===
<pre>
[WORMPOS]
name        tau
nsegs      6
totlen      19.339
alpha_a    0.0000
alpha_b    0.1993
alpha_c    0.3983
alpha_d    0.6019
alpha_e    0.8009
alpha_f    1.0000
group_a    :1-7 & (!@H=)
x_direction :1@O4
y_direction :3@O4
seldist      1.968
steepness    2.334
segment_a  :8@C4,C5,C6,C7,C8,C9
segment_b  :8@C11
segment_c  :8@C14,C16,C17
segment_d  :8@C20,C21,C23
segment_e  :8@C26
segment_f  :8@C29,C30,C31,C32,C33,C34
[WORMANG]
name        chi
nsegs      6
group_a    :1-7 & (!@H=)
x_direction :1@O4
y_direction :3@O4
seldist      1.968
steepness    2.334
wmode      com
segment_a  :8@C4,C5,C6,C7,C8,C9
segment_b  :8@C11
segment_c  :8@C14,C16,C17
segment_d  :8@C20,C21,C23
segment_e  :8@C26
segment_f  :8@C29,C30,C31,C32,C33,C34
</pre>

Navigation menu