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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Received on Tue Jul 07 2015 - 00:30:03 PDT
