[gmx-users] splitting chains

[özge kül]

Hi Andrea,
   
  This is my .top file
  more 1ppbfree.top
  ;
  ;       File '1ppbfree.top' was generated
  ;       By user: ozge (502)
  ;       On host: druggrid
  ;       At date: Thu Mar 15 23:17:25 2007
  ;
  ;       This is your topology file
  ;       ALPHA-THROMBIN (E.C.3.4.21.5) COMPLEX W
  ;
  ; Include forcefield parameters
  #include "ffG43a1.itp"
   
  ; Include chain topologies
  #include "1ppbfree_H.itp"
  #include "1ppbfree_L.itp"
   
  ; Include water topology
  #include "spc.itp"
   
  #ifdef POSRES_WATER
  ; Position restraint for each water oxygen
  [ position_restraints ]
  ;  i funct       fcx        fcy        fcz
     1    1       1000       1000       1000
  #endif
   
  ; Include generic topology for ions
  #include "ions.itp"
   
  [ system ]
  ; Name
  ALPHA-THROMBIN (E.C.3.4.21.5) COMPLEX W in water
   
  [ molecules ]
  ; Compound        #mols
  Protein_H           1
  Protein_L           1
  SOL              8695
   
   
  Thank you very much again and again...

 
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