[gmx-users] Buckingham interactions

xiaojing gong xnzgxj at gmail.com
Tue Aug 30 18:18:55 CEST 2011

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!

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