[gmx-users] How to construct user specified bond potential

[Jia Haitao]

I have construct two table files: table_b0.xvg for A-A bond, table_b1.xvg
for B-B bond.
and generated the bonds part of the topology file like this:
[ bonds ]
; ai    aj     funct     table_number    k
  1     2        8             0                1.000
  2     3        8             0                1.000
......
  55   56       8             1                1.000
  56   57       8             2                1.000
......
as force constant k is a function, so I set k = 1.000 and combine it with f.

Am I correct?
Thank you very much. I really appreciate your help, Justin.

-- 
*
Jia Haitao
State Key Laboratory of Polymer Physics and Chemistry
Changchun Institute of Applied Chemistry
Chinese Academy of Sciences
Changchun 130022, CHINA
*
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