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'
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
