CCL:G: ADMP-MD Simulation



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
 should be
 ADMP(maxpoints=2000,stepsize=5000,fullscf)
 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
 simulation.
 See http://gaussian.com/admp/ for additional details and
 keywords.
 On Tue, Sep 12, 2017 at 8:27 AM, SHAKTI SHAKNKAR RAY ssray00#gmail.com <
 owner-chemistry^^ccl.net> wrote:
 >
 > 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>
 >
 >