On 29/12/11, Olivia Waring <owar...@princeton.edu> wrote: > 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, >
Where does it say this? > 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? You want a 1-4 interaction using Buckingham functional form? If so, I don't think GROMACS supports it. If you're trying to combine bits of force fields that use L-J with bits of force fields that use Buckingham, then that's almost certainly a bad idea. Mark > > > > > > Thank you so much, > Olivia > > > On Wed, Dec 28, 2011 at 11:05 AM, Olivia Waring <owar...@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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