[gmx-users] to gro or not to gro

[David van der Spoel]

>>
> Back to square one! The point you are missing is that 4.172 A is not
> equal to 0.417 nm and  pdb2gmx does it without any warning.
>

You have a point. It is not possible to change the file formats without 
creating great havoc as I'm sure you understand, but a warning that 
precision is lost in pdb2gmx, editconf, trjconv is a good idea. We 
should not make *any* presumptions about what the user wants to do 
(although it is hard).

I've created redmine issue 846 to remind us of this problem.

http://redmine.gromacs.org/issues/846


-- 
David van der Spoel, Ph.D., Professor of Biology
Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone:	+46184714205.
spoel at xray.bmc.uu.se    http://folding.bmc.uu.se