[gmx-users] interaction force between Mg and Oxygens of phosphate, in CHARM36 force field
jalemkul at vt.edu
Sun Jan 21 16:38:59 CET 2018
On 1/20/18 2:42 AM, Sajad Ahrari wrote:
> Hello Dears,
> I am using CHARM-36.ff for my simulation. I have Mg ions and ATP as hetero-atoms in my system (the Mg-ATP complex). I am trying to know about the amount of interaction force between Mg ions and phosphates of ATP that is already set in this force field. Could you please help me know if I can find about these parameters in the force field files?
The force field files define the parameters for the different
interactions. You can compute a LJ interaction energy using normal
combination rules and some input distance. The same with the
electrostatic interaction; apply Coulomb's Law. The .rtp file has the
charges in that case, and LJ are in ffnonbonded.itp.
Justin A. Lemkul, Ph.D.
Virginia Tech Department of Biochemistry
303 Engel Hall
340 West Campus Dr.
Blacksburg, VA 24061
jalemkul at vt.edu | (540) 231-3129
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