[gmx-users] to gro or not to gro
David van der Spoel
spoel at xray.bmc.uu.se
Sun Nov 27 12:56:49 CET 2011
> 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.
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
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