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 <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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