FYI - pmemd in the git tree has a check now to see if any of the off
diagonal elements of the VDW terms have been edited. Please take a look at
prmtop_dat.F90 and see if the tests in there will catch these
modifications.
Note, it will ultimately be necessary to modify the GPU code, and perhaps?
other parts of the code to properly support FF13. We should discuss this
at the developers meeting since there are performance implications.
All the best
Ross
On 1/21/13 2:46 PM, "case" <case.biomaps.rutgers.edu> wrote:
>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 - 16:30:02 PST
