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<P><FONT SIZE=2>Dear Gromacs Users!<BR>
<BR>
I used the command editconf in order to orient my system in principal-<BR>
axis coordinate system.<BR>
I typed:<BR>
<BR>
editconf -f conf.gro -princ<BR>
<BR>
and then got a strange out.gro file:<BR>
<BR>
Great Red Owns Many ACres of Sand<BR>
503<BR>
1ALA N 1 2.899-36893488147419103000.000 -2.954<BR>
1ALA H1 2 2.894-36893488147419103000.000 -2.934<BR>
1ALA H2 3 2.853-36893488147419103000.000 -3.040<BR>
. .<BR>
. .<BR>
<BR>
You can see that there is a large negative number in the middle and this<BR>
number remains constant for all atoms, while the first and last real numbers<BR>
with three decimals change. Is this the correct form of the out.gro file<BR>
to be submitted to grompp (-c out.gro) for a further energy minimization? When<BR>
I did so, the energy minimization was not finished within a half hour on an<BR>
SGI workstation using steepest descent and 1000 step at maximum. Formerly, the<BR>
procedure lasted for some minutes even with 3600 water molecules in the system<BR>
<BR>
When the editconf is running, I see on the screen:<BR>
<BR>
new system size : 2.160 0.000 2.215<BR>
new center : 2.876-36893485948395848000.000 -2.617 (nm)<BR>
<BR>
The box vectors, angles, and volume reamins unchaged, as expected.<BR>
<BR>
The second value for the new system size is 0. Is it normal?<BR>
<BR>
Thanks, Peter Nagy</FONT>
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