On Mon, Feb 04, 2013, Jonathan Saboury wrote:
>
> What I am trying to do is create the .prmtop and .inpcrd of a molecule of
> interest so I can input them into the OpenMM API. *That is my only goal, I
> do not care about that pathway to get there.* I do not (think) that I need
> the molecule to be geometrically optimized (maybe there is a flag I can put
> to ignore that step if it is nonvital?)
See Note 6 on pp. 109-110 of the AmberTools12 Reference Manual. You will
probably have to play around with the parameters to avoid extensive
minimization.
...dac
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Received on Tue Feb 05 2013 - 05:00:02 PST
