[gmx-users] Bug (?) in dgdl.xvg

[Maik Goette]

Dear Gromacs developer,

I think, I found a bug-like problem in the FEP-Output-file dgdl.xvg.
Have a look at this:

---cut
999.99 513.523
999.992 530.992
999.994 511.562
999.996 453.502
999.998 369.732
1000 561.751
1000 569.696
1000 615.34
1000.01 679.243
1000.01 755.308
1000.01 809.608
1000.01 865.887
1000.01 928.085
---cut

This is a part out of the file at the edge of 1ns.
As you can see, the output format is to small (7 characters) to print 
the last number (after 1ns) and therefore rounds the value. This is not 
the bag of dwarves, as I like to say. I am not able to process the files 
any further, without writing a tool, which fixes this. So are you able 
to change this in the next version?
I don't know, if no one ever did a FEP over 2ns before, but in my 
opinion this is a major problem.

Regards
-- 
Maik Goette, Dipl. Biol.
Max Planck Institute for Biophysical Chemistry
Theoretical & computational biophysics department
Am Fassberg 11
37077 Goettingen
Germany
Tel.  : ++49 551 201 2310
Fax   : ++49 551 201 2302
Email : mgoette[at]mpi-bpc.mpg.de
         mgoette2[at]gwdg.de
WWW   : http://www.mpibpc.gwdg.de/groups/grubmueller/