[gmx-users] request

[Mahnam]

In God We Trust

Hello 
Here is your topology.
 
Thank you very much in advance
Karim Mahnam
Institute of  Biochemistry  and  Biophysics (IBB)
Tehran University 
P.O.box 13145-1384
Tehran 
Iran 
http://www.ibb.ut.ac.ir/



-----Original Message-----
From: hadi behzadi <behzadihadi at yahoo.com>
To: gmx-users at gromacs.org
Date: Mon, 22 May 2006 12:22:29 -0700 (PDT)
Subject: [gmx-users] request


 hello 
I have a topology file for propanol  as is in below , how we can obtain 
topology file for 100 molecule of propanol
thanks
 
 
;       
;       
;       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
;       
;       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   
 


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