I have attached the 3 files.
Thanks for looking into this.
Ramanathan R
On Thu, Aug 27, 2020 at 10:31 PM Adrian Roitberg <roitberg.ufl.edu> wrote:
> Can you also send us the mini.out and the heat.out files , as well as
> the command you typed to run this ?
>
> adrian
>
>
> On 8/27/20 1:37 PM, Ramanathan Rajesh wrote:
> > [External Email]
> >
> > I have recently started using amber(V18).I am doing a simulation for
> > G-quadruplex docked with ligand.After doing the esp calculation from
> > gaussian and resp fit in amber the minimization was completed
> successfully
> > but the heating stage was not running and showing the following error in
> > the heat.out file :
> >
> >
> >
> >
> >
> >
> >
> >
> >
> >
> >
> > *vlimit exceeded for step 72; vmax = 34.0245vlimit exceeded for
> step
> > 88; vmax = 38.2067vlimit exceeded for step 97; vmax =
> > 24.1833vlimit exceeded for step 99; vmax = 4184.6232
> Coordinate
> > resetting (SHAKE) cannot be accomplished, deviation is too large
> > NITER, NIT, LL, I and J are : 0 0 140 470 469
> Note:
> > This is usually a symptom of some deeper problem with the energetics
> of
> > the system.*
> >
> > i am attaching the input file i used for the heating stage.Could you
> please
> > help me out to fix the problem i am facing .
> >
> > thanking you in advance
> > yours sincerely
> > Ramanathan R
> >
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> >
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>
> --
> Dr. Adrian E. Roitberg
> V.T. and Louise Jackson Professor in Chemistry
> Department of Chemistry
> University of Florida
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>
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- application/octet-stream attachment: min.out
- application/octet-stream attachment: heat.out
- application/x-shellscript attachment: job.sh
Received on Thu Aug 27 2020 - 10:30:03 PDT
