[gmx-users] Normal Mode Analysis in Double-Precision

Inon Sharony InonShar at post.TAU.ac.IL
Mon Aug 4 16:35:00 CEST 2008


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" <r.friedman at bioc.uzh.ch>:

>
>> 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 at 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 gmx-users-request at gromacs.org.
> Can't post? Read http://www.gromacs.org/mailing_lists/users.php
>

-- 
Inon   Sharony
ינון     שרוני
+972(3)6407634
atto.TAU.ac.IL/~inonshar
Please consider your environmental responsibility before printing
this e-mail.




More information about the gromacs.org_gmx-users mailing list