[gmx-users] Re:

[Olivia Waring]

I apologize for the truncated message; I pressed send too soon.

According to the Gromacs manual, pairs cannot be generated automatically
for the Buckingham potential, but the [ pairtypes ] directive seems to only
accept parameters in LJ form (i.e. c6 and c12, instead of a, b, and c6).
I've been looking into ways to interconvert between the two potential
forms, but haven't found anything... Can anyone who has successfully
generated a topology using the Buckingham potential shed light on this
issue?

Thank you so much,
Olivia

On Wed, Dec 28, 2011 at 11:05 AM, Olivia Waring <owaring at princeton.edu>wrote:

> Hello Gromacs users,
>
> I'm using a Buckingham potential for the nonbonded interactions in my
> system, so I have the following lines in my forcefield.itp file:
>
> [ defaults ]
> ; nbfunc        comb-rule       gen-pairs       fudgeLJ         fudgeQQ
>   2             1               no              1.0             1.0
>
>
>
>
> --
> Olivia Waring (王维娅)
> Princeton University '12
> AB Chemistry
>
>


-- 
Olivia Waring (王维娅)
Princeton University '12
AB Chemistry
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