[gmx-users] request

[David van der Spoel]

hadi behzadi wrote:
>  hello
> I have a topology file for propanol  as is in below , how we can obtain 
> topology file for 100 molecule of propanol
> thanks
>  
chapter 5
are you sure you want this force field by the way?

in the systems section write
drg 100

>  
> ;      
> ;      
> ;       This file was generated by PRODRG version 051202.0518
> ;       PRODRG written/copyrighted by Daan van Aalten
> ;      
> ;       Questions/comments to dava at davapc1.bioch.dundee.ac.uk 
> <mailto:dava at davapc1.bioch.dundee.ac.uk>
> ;      
> ;       When using this software in a publication, cite:
> ;       A. W. Schuettelkopf and D. M. F. van Aalten (2004).
> ;       PRODRG - a tool for high-throughput crystallography
> ;       of protein-ligand complexes.
> ;       Acta Crystallogr. D60, 1355--1363.
> ;      
> ;      
> [ moleculetype ]
> ; Name nrexcl
> DRG      3
> [ atoms ]
> ;   nr      type  resnr resid  atom  cgnr   charge     mass
>      1       CH3     1  DRG     CAD     1    0.014  15.0350  
>      2       CH2     1  DRG     CAA     1    0.037  14.0270  
>      3       CH2     1  DRG     CAB     1    0.037  14.0270  
>      4        OA     1  DRG     OAC     1   -0.116  15.9994  
>      5        HO     1  DRG     HAA     1    0.028   1.0080  
> [ bonds ]
> ; ai  aj  fu    c0, c1, ...
>    1   2   1    0.153    334720.0    0.153    334720.0 ;   CAD  CAA  
>    2   3   1    0.153    334720.0    0.153    334720.0 ;   CAA  CAB  
>    3   4   1    0.143    334720.0    0.143    334720.0 ;   CAB  OAC  
>    4   5   1    0.100    313800.0    0.100    313800.0 ;   OAC  HAA  
> [ pairs ]
> ; ai  aj  fu    c0, c1, ...
>    1   4   1                                           ;   CAD  OAC  
>    2   5   1                                           ;   CAA  HAA  
> [ angles ]
> ; ai  aj  ak  fu    c0, c1, ...
>    1   2   3   1    111.0       460.2    111.0       460.2 ;   CAD  CAA  
> CAB  
>    2   3   4   1    109.5       460.2    109.5       460.2 ;   CAA  CAB  
> OAC  
>    3   4   5   1    109.5       397.5    109.5       397.5 ;   CAB  OAC  
> HAA  
> [ dihedrals ]
> ; ai  aj  ak  al  fu    c0, c1, m, ...
>    4   3   2   1   1      0.0    5.9 3      0.0    5.9 3 ; dih   OAC  
> CAB  CAA  CAD  
>    2   3   4   5   1      0.0    1.3 3      0.0    1.3 3 ; dih   CAA  
> CAB  OAC  HAA  
>  
> 
> ------------------------------------------------------------------------
> Yahoo! Messenger with Voice. Make PC-to-Phone Calls 
> <http://us.rd.yahoo.com/mail_us/taglines/postman1/*http://us.rd.yahoo.com/evt=39663/*http://voice.yahoo.com> 
> to the US (and 30+ countries) for 2¢/min or less.
> 
> 
> ------------------------------------------------------------------------
> 
> _______________________________________________
> gmx-users mailing list    gmx-users at gromacs.org
> http://www.gromacs.org/mailman/listinfo/gmx-users
> 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


-- 
David.
________________________________________________________________________
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,  	75124 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://folding.bmc.uu.se
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++