On Tue, Apr 28, 2015, MOHD HOMAIDUR RAHMAN wrote:
So check the error step by step and I found the all are fine and passing
> through tleap
> except
>
> set WAT.1 name "SPC"
You generally do *not* want to do this; (we have removed this example from the
manual). The problem is that Amber has special codes of three-point waters
that are named "WAT", and things might fail if waters are given a different
name.
Having said that, I can't reproduce the segfault you are seeing, at least with
the current code. AmberTools15 will be released soon, and you can see if the
error persists there.
....dac
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Received on Tue Apr 28 2015 - 05:30:02 PDT
