----- Original Message -----
From: oguz gurbulak <gurbulako...@yahoo.com>
Date: Friday, June 18, 2010 21:36
Subject: [gmx-users] a query about analysis
To: gmx-users@gromacs.org

-----------------------------------------------------------
|  -  -  -  <!--  /* Font Definitions */  @font-face    {font-family:"Cambria 
Math";    panose-1:2 4 5 3 5 4 6 3 2 4;   mso-font-charset:162;   
mso-generic-font-family:roman;  mso-font-pitch:variable;        
mso-font-signature:-1610611985 1107304683 0 0 159 0;} @font-face        
{font-family:Calibri;   panose-1:2 15 5 2 2 2 4 3 2 4;  mso-font-charset:162;   
mso-generic-font-family:swiss;  mso-font-pitch:variable;        
mso-font-signature:-1610611985 1073750139 0 0 159 0;}  /* Style Definitions */  
p.MsoNormal, li.MsoNormal, div.MsoNormal        {mso-style-unhide:no;   
mso-style-qformat:yes;  mso-style-parent:"";    margin-top:0cm;         
margin-right:0cm;       margin-bottom:10.0pt;   margin-left:0cm;        
line-height:115%;       mso-pagination:widow-orphan;    font-size:11.0pt;       
font-family:"Calibri","sans-serif";     mso-ascii-font-family:Calibri;  
mso-ascii-theme-font:minor-latin;       mso-fareast-font-family:Calibri;        
mso-fareast-theme-font:minor-latin;     mso-hansi-font-family:Calibri;  
mso-hansi-theme-font:minor-latin;       mso-bidi-font-family:"Times New Roman"; 
        mso-bidi-theme-font:minor-bidi;         mso-fareast-language:EN-US;} 
.MsoChpDefault     {mso-style-type:export-only;    mso-default-props:yes;  
mso-ascii-font-family:Calibri;  mso-ascii-theme-font:minor-latin;       
mso-fareast-font-family:Calibri;        mso-fareast-theme-font:minor-latin;     
mso-hansi-font-family:Calibri;  mso-hansi-theme-font:minor-latin;       
mso-bidi-font-family:"Times New Roman";         mso-bidi-theme-font:minor-bidi; 
        mso-fareast-language:EN-US;} .MsoPapDefault     
{mso-style-type:export-only;    margin-bottom:10.0pt;   line-height:115%;} 
@page WordSection1   {size:612.0pt 792.0pt;  margin:70.85pt 70.85pt 70.85pt 
70.85pt;         mso-header-margin:35.4pt;       mso-footer-margin:35.4pt;      
 mso-paper-source:0;} div.WordSection1   {page:WordSection1;} -->   > Dear All, 
    
  I study on molecular dynamics simulations of organic molecules. I want to 
learn that Is there an excel-like program that accepts more data set ( for 
instance output info for 5000 records ) in order to make analysis ? Could you 
please give me some suggestions about this issue ?

 
 |
-----------------------------------------------------------
Excel is best at a small number of fixed data sets, or where you have the 
resources to build some kind of automated import mechanism and the capacity to 
program custom analysis functions as required. However running some magic macro 
to import and analyze your data simply doesn't scale to 5000 data sets. Were 
you to go to all that trouble, you may as well use a tool more suited to the 
task. Serious numerical work is more often done in R, S, SPSS, Matlab or such, 
simply because Excel is a generic tool and will not be able to support all 
specialized needs. Excel's default plot formats are particularly unsuited to 
scientific needs.

GROMACS provides a large number of command-line tools, which can do most tasks 
most users want to do. Learning to write simple shell scripts to loop over 
whatever is creating your 5000 records is a very worthwhile investment for 
future running and analysis of calculations. gnuplot or xmgrace are desirable 
plotting tools in this context, though you should check the GROMACS wiki for 
more suggestions.

Mark

-- 
gmx-users mailing list    gmx-users@gromacs.org
http://lists.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-requ...@gromacs.org.
Can't post? Read http://www.gromacs.org/mailing_lists/users.php

Reply via email to