Why NWChem does not offer TIP3P water model?

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Hi everyone,

NWChem provide SPCE water model through spce.rst file to treat water environment. Some papers tell that SPCE water model is suitable to treat bulk water properties, the another water model TIP3P possiblely suitable to deal with biological system. If this is correct at most conditions, why NWChem does not provide TIP3P water model to faciliate our simulation? This is not a difficult thing for NWChem developer.

The another way is to construct TIP3P water model suitable to NWChem. The spce.rst file contains 216 water molecules, if I packing 216 water molecules with PACKMOL, and then generate its pdb file, write it into .rst file, then set appropriate TIP3P parameters, are these steps resonable for constructing TIP3P water models?

I am looking forward to hearing from the community. Thanks in advance.


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SPC/E is one of the better 3-point water models, also as solvent for biomolecular systems. This is why it is supplied with NWChem.
But, as you point out, starting from the existing SPC/E files it would be very easy to make the modifications needed to use TIP3P as water model.

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Hi everyone,

Is there any software to generate an input file for an enzyme to calculations of ONIOM or QM/MM on NWCHEM?

Thanks in advance.

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