Hi,
First, are you sure you are using version 15 of cpptraj? Second, you should
tell us exactly what input you gave to cpptraj as well as the exact error
message, otherwise we have to guess at what is going on.
-Dan
On Tuesday, July 7, 2015, Thomas Fox <thomas_fox.gmx.net> wrote:
>
> Hi,
>
> in the Amber15 manual, the description of the bounds command claims that
> there is the possibility to define a name for future reference in e.g.
> the
> grid command.
> However, in the distributed source of amber14, this doesnt work - I
> get the
> error “not all arguments handled”. Only in the Action_Bounds.cpp file
> on git
> this additional argument is processed.
>
> So my questions:
> 1. Do I miss something, or is there really a disconnect between the
> manual
> and the code?
> 2. Has anybody a suggestion how I could perform what is suggested in
> the
> amber manual for the grid command to automatically set the grid
> boundaries from a set of atoms given by a mask (like in the second
> example)?
>
>
> Thanks for any help,
> Th.
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>
--
-------------------------
Daniel R. Roe, PhD
Department of Medicinal Chemistry
University of Utah
30 South 2000 East, Room 307
Salt Lake City, UT 84112-5820
http://home.chpc.utah.edu/~cheatham/
(801) 587-9652
(801) 585-6208 (Fax)
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Received on Tue Jul 07 2015 - 03:30:02 PDT
