mirror of
https://github.com/cp2k/cp2k.git
synced 2026-07-26 05:05:16 -04:00
1653374404
One more regtest. Reorganization of themetadynamic section. now all free energy method are contained in a main folder called free_energy. Cleaning the regtest directory of fist, moving the xyz, pot and psf files in correspondingly appropriate directories. few more work on free energy calculations later on.. svn-origin-rev: 5732
36 lines
874 B
Text
36 lines
874 B
Text
|
|
BONDS
|
|
CTL2 HAL2 000.00 1.111
|
|
CTL3 HAL3 000.00 1.111
|
|
CTL2 CTL2 000.000 1.530
|
|
CTL2 CTL3 000.000 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 0.10 2 180.00
|
|
CTL3 CTL2 CTL2 CTL3 0.15 4 0.00
|
|
CTL3 CTL2 CTL2 CTL3 0.10 6 180.00
|
|
HAL2 CTL2 CTL3 HAL3 0.1600 3 0.00
|
|
CTL2 CTL2 CTL3 HAL3 0.1600 3 0.00
|
|
CTL3 CTL2 CTL2 HAL2 0.1900 3 0.00
|
|
HAL2 CTL2 CTL2 HAL2 0.1900 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
|