[gmx-users] Morse potential for Specific Group

Mark Abraham mark.j.abraham at gmail.com
Wed Dec 10 22:33:16 CET 2014


Morse is a type of bonded interaction, and the topology is the place to
specify it, not the .mdp file. See manual table 5.5, etc.


On Wed, Dec 10, 2014 at 10:20 PM, Jackson Chief Elk <jchiefelk at gmail.com>

> Hi,
> I am building my own routine to use the Gromacs API to do MS-EVB.  I need
> to treat O-H bonds of 1 hydronium ion with a Morse Potential.  How can I
> specify in the *.mdp file, to just describe bonding in hydronium using this
> potential?
> Thanks for you help,
> Jackson
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