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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--
Dr. Adrian E. Roitberg
V.T. and Louise Jackson Professor in Chemistry
Department of Chemistry
University of Florida
roitberg.ufl.edu
352-392-6972
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Received on Thu Aug 27 2020 - 10:30:02 PDT
