The error message mentions that box info is not found in your input
coordinates. We won't be able to help unless you explain how you built the
coordinates, and if a periodic box should be there or not. Also, by
"explicit simulation" do you mean explicit solvent? If yes, then this is
done in building the system, look at the tutorials. If you use a periodic
system, you will not want to have ntb=0. The tutorials will explain this.
On Jan 22, 2015 8:03 AM, "pradeep pant" <pradeep.pant25.gmail.com> wrote:
> Hi everybody,
>
> I want to simulate protein drug complex for that I require its minimize it
> first. Using the min file as:
>
>
> Minimization
> &cntrl
> imin=1,
> maxcyc=5000,
> ncyc=2500,
> ntb=1,
> cut=12.0,
> igb=0,
> ntpr=500,
> ntr=0,
> ntwx=500,
> ntwr=500,
> ntwx=500,
> /
>
> But it is showing error as:
>
> Flags:
> getting new box info from bottom of inpcrd
> | INFO: Old style inpcrd file read
>
> | peek_ewald_inpcrd: Box info not found in inpcrd
>
>
> Please tell me the what changes do I need to make in my input parameter
> file.
> Also would it be suggested to use ntb=0 as I intend to use it for explicit
> Simulations.
>
> Regards,
> Pradeep
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Received on Thu Jan 22 2015 - 05:30:03 PST
