A Fortran program of Quasi-Classical Adiabatic Trajectory for collision of two molecules. (under development)
- Author : Wenbin, FAN ([email protected])
- Supervisor : Yongle, LI
-
Unit : atomic unit (in code)
-
Language : Fortran 95
-
Requirement : Intel Fortran Compiler, MKL
- Clone all codes.
- Connect your PES in
Interface.f90
. - Modify input file with any name.
- Modify compiler and input file name in the
Makefile
. make
.
Note that the test case is OHCH4 system, whose PES could be obtained from Prof. Bin JIANG upon request. [ J. Li and H. Guo, J Chem Phys 143, 221103 (2015). ]
temperature
real value (K), default 298.15 K.ensemble
NVE, NVT, Nose-Hoover thermostattimestep
real value (fs), default 0.01 fs.ntraj
the number of trajectories, default 1.nstep
the number of steps in each trajectories.nprint
print frequency of system properties.nxyz
print frequency of trajectory.
**Finished : **
- initialize molecule
- remove center of mass
- rotate molecule to principal axis
- initialize trajectory
- random rotation
- random thermal momentum
- random rotational state
- random vibrational state
- remove translational and angular momentum
- propagate trajectory
- Velocity Verlet
- Nose-Hoover thermostat
- interface and utilities
- interface to standard PES (coordinates and energy)
- gradient and hessian matrix, vibrational analysis
- pseudo-inversion of matrix
**TODO : **
- the correctness of all kinds of momentum
- analysis of final states and trajectory
- treatment of ZPE