| 8:24:31 PM PDT - Tue, Oct 23rd 2012 |
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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.
Jingbo
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