CCL:G: ADMP-MD Simulation
- From: Alex Pacheco <alex.pacheco-#-lehigh.edu>
- Subject: CCL:G: ADMP-MD Simulation
- Date: Tue, 12 Sep 2017 11:42:04 -0400
To increase the step size aka time step of your simulation, use the
stepsize=n option to ADMP. A default n=1000 corresponds to a 0.1fs time
step. The option maxpoints is used to specify the number of time steps or
length of simulation time. maxpoints=300 with a default n=1000 should give
you a 30fs MD simulation.
If you want a step size of 0.5fs and 1ps simulation, your ADMP keywords
Since you are using the fullscf keyword, you are converging the SCF at
every simulation step and thus running a BOMD simulation and not a ADMP
See http://gaussian.com/admp/ for additional details and
On Tue, Sep 12, 2017 at 8:27 AM, SHAKTI SHAKNKAR RAY ssray00#gmail.com <
> Sent to CCL by: "SHAKTI SHAKNKAR RAY" [ssray00---gmail.com]
> Dear All.
> Hope you are fine. I am Shakti Shankar Ray, a grad student at Indian
> Institue of Technology (ISM), Dhanbad India. I have been studying DFT and
> quintessentially involved in hydrogen storage methods. I am actually new in
> this field and don't know much more about Gaussian. I am trying to
> calculate ADMP-MD simulation in Gaussian. But i am facing a problem when I
> used the step size more than 1000 the job get terminated running after a
> while. But its running when there is no step size in the keyword
> (Default=1000). Another problem is that i can able to extract the
> trajectory time only up to 10fs.So is there any keyword to increase the
> trajectory time.
> Currently i am working in the field of hydrogen storage methods. So i wish
> to graph between the hydrogen distance and the trajectory time.So how can i
> get this.I have used the key word
> #p M062x/6-311++g(d,p) ADMP=(maxpoints=300,fullscf) geom=crowd
> integral=ultrafine temp=70 scf=maxcycle=1000 in the route section.
> Please guide me in this regard>