[gmx-users] SPC water model for CHARMM27FF

[Archana Sonawani-Jagtap]

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
>> residues.
>>
>
> 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
>
> --
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>
> Justin A. Lemkul, Ph.D.
> Assistant Professor
> Virginia Tech Department of Biochemistry
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-- 
Archana Sonawani-Jagtap
Senior Research Fellow,
Biomedical Informatics Centre,
NIRRH (ICMR), Parel
Mumbai, India.
9960791339