[gmx-users] How can i specify a user defined potential between i, i+2 residues
Mark.Abraham at anu.edu.au
Wed May 16 07:56:04 CEST 2012
On 16/05/2012 3:43 PM, mohan maruthi sena wrote:
> Hi all,
> I use a user defined potential to describe non-bonded
> interactions, as this excludes i, i+2,i+3. If i want to describe a
> user defined potential for i,i+2,i+3,(i.e, 1-2,1-3) residues , how can
> i give that in mdp file.
Doing that with a user-defined non-bonded potential requires you change
nrexcl for your force field. Doing that with a user-defined bonded
potential doesn't, but you'll have to specify all the interactions manually.
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