[gmx-users] checking oplsaa parameters in the .top file

rob yang nextgame at hotmail.com
Thu Feb 23 23:39:32 CET 2006

Hi list,
I have generated a .top file for my molecule (non-protein) using the oplsaa 
format. Here's a snip of what the .top file looks like:
[ atoms ]
; id    at type res nr  residu name     at name         cg nr   charge
1       opls_135     1       BAL               C             1      -0.180
2       opls_140     1       BAL               H             1       0.060
3       opls_140     1       BAL               H             1       0.060
4       opls_140     1       BAL               H             1       0.060
1 5 7 8      3
I am guessing that the actual torsion parameters are generated based on the 
oplsaa_id corresponding to each atom index. Is there a way for me to 
actually see which parameters are generated? In particular, the gromos .top 
files usually contain the information:
    2     1     5     9        1 	 gd_29
so I know gd_29 is assigned to these 4 atoms. How would I obtain that 
information from the oplsaa .top files?

Thank you very much in advance.


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