On Fri, Mar 31, 2023 at 10:19 AM Dulal Mondal via AMBER <amber.ambermd.org>
wrote:
> Dear Users,
>
> I am trying to calculate valmap using cpptraj using the following command.
>
> volmap out volmap.dat ZN6<:8.0&:WAT&!.H=
> ZN6 means zinc ion. WAT means water molecule.
> (volume slice representing 50 % occupancy of water molecules located within
> 8 A from Zn.
> It shows the following errors.
>
> Error: To set up grid must specify one of: 'data' 'size' 'centermask'
> 'boxref'
May be check manual for those options and add appropriate option to your
command?
Hai
>
> Error: Could not initialize action [volmap]
> 1 errors encountered reading input.
> TIME: Total execution time: 0.4744 seconds.
> Error: Error(s) occurred during execution.
>
> How can I calculate volume slice?
>
> Thanking you
>
>
> --
> *With regards,*
> *Dulal Mondal,*
> *Research Scholar,*
> *Department of Chemistry,*
> *IIT Kharagpur, Kharagpur 721302.*
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Received on Fri Mar 31 2023 - 07:30:02 PDT
