Hi
Below is my reply but this might not the right answer (only Jason knows the
best about this).
On Sat, May 14, 2016 at 9:49 AM, <hannes.loeffler.stfc.ac.uk> wrote:
> Hi,
>
> looks like a few things have changed since I last looked into parmed...
>
> How is the version number supposed to be understood now? The one in
> AmberTools 14 I have is 15.0b, the one from AmberTools 16 is 2.4.0.
>
ParmEd has significant change from AT14 to AT16 (more functionality, more
consistent API, package name, ...) and it is released more often than
AMBER.
So now it uses its own version rather following AMBER version.
>
> The unit of the dihedral phase appears to have changed. In the fragment
> below it seems it is now in degrees. Is that right?
>
>
Yes I think so. I look at ParmEd git log and see below
"Author: Jason Swails <jason.swails.gmail.com>
Date: Fri May 15 07:53:49 2015 -0400
Change all uses of radians for dihedral phase and angle equilibrium
value in the
CHARMM and Amber parsers into degrees to match up with both the
docstrings and
the current Gromacs efforts. This fixes a couple bugs and makes the
behavior
consistent with the documentation.
"
You can find more comprehensive document fo ParmEd here:
http://parmed.github.io/ParmEd/ (beside the one in AMBER manual).
Hai
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Received on Sat May 14 2016 - 09:30:03 PDT
