[gmx-users] Help with topology file

Alexandre Suman de Araujo asaraujo at if.sc.usp.br
Thu Mar 20 19:50:31 CET 2003


Hi Gmxers

I'm building a topology file using oplsaa force fields parameters. I 
used the atoms type from ffoplsaa.atp, then the begining of my topology 
file is like this:

 [ atoms ]
 ;  nr  type resnr resid  atom  cgnr charge
     1  opls_140 1 DRG     H20     1    0.000
     2  opls_140 1 DRG     H21     2    0.000
     3  opls_140 1 DRG     H22     3    0.000
     4  opls_135 1 DRG     C60     4    0.000
... and it goes on...

Well, my question is: I need, in my topology file, of the sessions 
[bond], [angles], etc??? Or these parameters is automatically got from 
ffoplsaabon.itp, since I put #include "ffoplsaa.itp" statment in my 
topology file?
Thanks for the help and waiting answers.


-- 
Alexandre Suman de Araujo
asaraujo at if.sc.usp.br
UIN: 6194055
IFSC - USP - São Carlos - Brasil





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