[gmx-users] SPC water model for CHARMM27FF
ask.archana at gmail.com
Sun Oct 29 13:30:23 CET 2017
Thanks Justin. Will try to use CHARMM36 with TIP3P watermodel.
On Sat, Oct 28, 2017 at 11:57 PM, Justin Lemkul <jalemkul at vt.edu> wrote:
> 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.
> Assistant Professor
> 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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