Hi All,  
         Could anyone help me to get energy minimal value for more than 2 
decimal places, i need atleast 5 decimal places. For example 

C O N J U G A T E   G R A D I E N T S

STEPS = 2500

STEP n     E(n)       E(n-1)    
--------------------------------
    1      22.678      22.696
   10      22.637      22.643
   20      22.586      22.591 ------ i need more than 3 decimal places, 
Something like    22.591823
Could anyone help me with this
Have a nice weekend

Vinay 




      __________________________________________________________________
The new Internet Explorer® 8 - Faster, safer, easier.  Optimized for Yahoo!  
Get it Now for Free! at http://downloads.yahoo.com/ca/internetexplorer/
------------------------------------------------------------------------------
Let Crystal Reports handle the reporting - Free Crystal Reports 2008 30-Day 
trial. Simplify your report design, integration and deployment - and focus on 
what you do best, core application coding. Discover what's new with
Crystal Reports now.  http://p.sf.net/sfu/bobj-july
_______________________________________________
OpenBabel-discuss mailing list
OpenBabel-discuss@lists.sourceforge.net
https://lists.sourceforge.net/lists/listinfo/openbabel-discuss

Reply via email to