Re: [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 <[EMAIL PROTECTED]>
To: gmx-users@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 [EMAIL PROTECTED]
;      
;       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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DRG.top
Description: Binary data

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