[gmx-users] SPC water model for CHARMM27FF
jalemkul at vt.edu
Sat Oct 28 20:27:28 CEST 2017
On 10/28/17 5:49 AM, Archana Sonawani-Jagtap wrote:
> Dear all,
> I have used SPC water model with CHARMM27 forcrfield for performing 100ns
> protein-DNA simulation instead of TIP3P. I wanted to know if SPC water
> model can affect my simulation results in anyway considering many charged
Yes, it certainly is. CHARMM specifically balances water interactions
assuming CHARMM-modified TIP3P (with LJ on H atoms) to target individual
QM water interactions. If you change the water model, you potentially
imbalance the entire force field. The water model should generally be
viewed as an integral part of the force field, unless one does a
complete validation that the change in water model does not negatively
impact the target data (water interactions, hydration free energies,
helix-coil equilibrium, etc).
CHARMM36 is also superior to CHARMM27 and I recommend you use it
instead, particularly if you care about subtle aspects of the DNA structure.
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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