On Fri, Oct 16, 2015, Jason Swails wrote:
>
> The Amber prep file format *should* be defined with a lot of the other file
> formats (http://ambermd.org/formats.html) toward the bottom.
If you have an existing prepin file that you want to understand, this is a
good resource. But we are trying to phase out the this file format. For
new work, consider using mol2 (to store individual units) or lib/off (to
store a library of lots of units in a single file.)
(Some good coding person could volunteer to have LEaP read and write mol2
files with multiple entries in them....That might enable us to move more
things over to mol2 format, which is a standard, and not just something made
up 30 years ago by a random Amber developer.)
....dac
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Received on Fri Oct 16 2015 - 11:00:03 PDT
