The *.gro file always has 3 significant digits, but the *.tpr file
sometimes has the coordinates with 5 significant digits and sometimes
the last two of those are zero.
Quoting "Ran Friedman" <[EMAIL PROTECTED]>:
How do I get a *.gro file in double-precision, then? The
configurations given by the PRODRG server are in 0.000 format, and
still I've at least once managed to get double-precision
calculations
out of them (right now I'm working on a file for a Pentane
molecule,
originally downloaded from PRODRG, but everything's in
double-precision). I have to be doing something wrong, if I get
single-precision some of the time and double-precision other
times...
How many significant digits do you have in the .gro file produced
after
energy minimisation?
_______________________________________________
gmx-users mailing list gmx-users@gromacs.org
http://www.gromacs.org/mailman/listinfo/gmx-users
Please search the archive at http://www.gromacs.org/search before
posting!
Please don't post (un)subscribe requests to the list. Use the
www interface or send it to [EMAIL PROTECTED]
Can't post? Read http://www.gromacs.org/mailing_lists/users.php
--
Inon Sharony
×× ×× ×©×¨×× ×
+972(3)6407634
atto.TAU.ac.IL/~inonshar
Please consider your environmental responsibility before printing
this e-mail.
_______________________________________________
gmx-users mailing list gmx-users@gromacs.org
http://www.gromacs.org/mailman/listinfo/gmx-users
Please search the archive at http://www.gromacs.org/search before posting!
Please don't post (un)subscribe requests to the list. Use the
www interface or send it to [EMAIL PROTECTED]
Can't post? Read http://www.gromacs.org/mailing_lists/users.php
