On Mon, Jan 21, 2013, Jason Swails wrote:
>
> Why not just look for those sections of the prmtop -- if they exist (or are
> non-zero), bail if they're not supported? Modifying existing parts of the
> prmtop, especially POINTERS, is a good way of breaking 3rd-party parsers
> (like VMD and pymol).
As I understand it, there are not going to be any new sections in the prmtop;
just LJ parameters that don't arise from a single set of combining rules,
which is a little harder to spot (but not that hard, I guess). The POINTERS
array has been changed in the past, but I take your point that third party
programs might not accept any changes gracefully.
....dac
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Received on Mon Jan 21 2013 - 15:00:02 PST
