Quoting Ben Roberts <ben.roberts.geek.nz>:
>> A couple of things that come to mind. Could you run the same molecule
>> with AmberTools?
> Is it possible to write coordinates out at every step using
> AmberTools? Also, when you say AmberTools, you're referring more
> specifically to writing a NAB program, correct?
Yes, I mean a NAB program. A sample program is included in the
AmberTools manual. Like in Sander, NAB has a wrapper routine with an
infinite loop calling XMIN every time a new gradient has been
computed. You can dump the coordinates at that level at every step,
even during line minimization.
Istvan
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Received on Wed Feb 23 2011 - 11:30:04 PST
