[gmx-users] Buckingham interactions

[xiaojing gong]

Dear all
  I want to use Buckingham interactions. And I read the manual, but I still
have some questions for asking:
        1 ) I need to write the BN  Buckingham interactions in the format of
GMX. see the following:
       Buckingham    a(ev)  b(nm)  C(ev nm^6)
        B-B                 ６２６０ ０．１ ０
        B-N ３３ ０．７ ０
        N-N ４３００ ０．１２ ０

           where shall I put the [defaults] lines, could I put these in
mydefined.itp file?

           [ defaults ]
 ; nbfunc   comb-rule   gen-pairs  fudgeLJ  fudgeQQ
     2        1           no         1.0      1.0

       2) There are three parameters for Buckingham interactions, can I
write as in the following way?

         [ atomtypes ]
;type    mass    charge   ptype    a          b      C6
 B      30.07     1.15         A ？？ ？？ ？？
 N      14.01    -1.15        A  ？？ ？？ ？？

３） The given Buckingham interaction parameter of B-N may not obey any
combine rules provided in GMX, what shall I do?

I will be appreciate it if you can give me some suggestions!

XJ
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20110830/e8ef161f/attachment.html>