From owner-chemistry@ccl.net Tue Sep 12 12:16:00 2017 From: "Alex Pacheco alex.pacheco{=}lehigh.edu" To: CCL Subject: CCL:G: ADMP-MD Simulation Message-Id: <-52998-170912114211-19418-uwJjxEtvE2mKvXIJ7Xrolw() server.ccl.net> X-Original-From: Alex Pacheco Content-Type: multipart/alternative; boundary="001a1135337c96de770558ffe24a" Date: Tue, 12 Sep 2017 11:42:04 -0400 MIME-Version: 1.0 Sent to CCL by: Alex Pacheco [alex.pacheco]^[lehigh.edu] --001a1135337c96de770558ffe24a Content-Type: text/plain; charset="UTF-8" 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> > > --001a1135337c96de770558ffe24a Content-Type: text/html; charset="UTF-8" Content-Transfer-Encoding: quoted-printable
To increase the step size aka time step of your simulation, use= the stepsize=3Dn option to ADMP. A default n=3D1000 corresponds to a 0.1fs= time step. The option maxpoints is used to specify the number of time step= s or length of simulation time. maxpoints=3D300 with a default n=3D1000 sho= uld give you a 30fs MD simulation.

If you want a step size of 0.5fs a= nd 1ps simulation, your ADMP keywords should be
ADMP(maxpoints=3D2000,steps= ize=3D5000,fullscf)

Since you are using the fullscf keyword, you are converg= ing the SCF at every simulation step and thus running a BOMD=C2=A0simulatio= n and not a ADMP simulation.

See=C2=A0http://gaussian.com/admp/ for additional details and keywords.<= /font>

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]<= br> Dear All.

Hope you are fine. I am=C2=A0 Shakti Shankar Ray, a grad student at Indian<= br> 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<= br> 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=3D1000). 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<= br> 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=3D(maxpoints=3D300,fullscf) geom=3Dcrowd
integral=3Dultrafine temp=3D70=C2=A0 scf=3Dmaxcycle=3D1000=C2=A0 in the rou= te section.

Please guide me in this regard



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