File: pot_bond.pot

package info (click to toggle)
cp2k 2025.2-1
  • links: PTS, VCS
  • area: main
  • in suites: sid
  • size: 372,060 kB
  • sloc: fortran: 963,262; ansic: 64,495; f90: 21,676; python: 14,419; sh: 11,382; xml: 2,173; makefile: 996; pascal: 845; perl: 492; cpp: 345; lisp: 297; csh: 16
file content (37 lines) | stat: -rw-r--r-- 875 bytes parent folder | download | duplicates (10)
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37

BONDS
CTL2  HAL2  309.00      1.111
CTL3  HAL3  322.00      1.111
CTL2  CTL2  222.500     1.530
CTL2  CTL3  222.500     1.528

ANGLES
HAL2 CTL2 HAL2   00.000    109.00
HAL3 CTL3 HAL3   00.000    108.40
HAL3 CTL3 HAL3   00.000    108.40
HAL2 CTL2 CTL3   00.000    110.10
CTL2 CTL2 CTL3   00.000    115.00
HAL3 CTL3 CTL2   00.000    110.10
HAL2 CTL2 CTL2   00.000    110.10

DIHEDRALS
CTL3 CTL2 CTL2 CTL3     0.00    2   180.00
CTL3 CTL2 CTL2 CTL3     0.00    4     0.00
CTL3 CTL2 CTL2 CTL3     0.00    6   180.00
HAL2 CTL2 CTL3 HAL3     0.0000  3     0.00
CTL2 CTL2 CTL3 HAL3     0.0000  3     0.00
CTL3 CTL2 CTL2 HAL2     0.0000  3     0.00
HAL2 CTL2 CTL2 HAL2     0.0000  3     0.00

IMPROPER

NONBONDED
HAL2     0.0       -0.000     1.3400
HAL3     0.0       -0.000     1.3400
CTL2     0.0       -0.0000    2.010
CTL3     0.0       -0.0000    2.040


HBOND CUTHB 0.5

END