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varsha Offline OP
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I want to study the interaction of protein and ice model (TIP4P/2005) at temperature 263K. Is it reasonable to simulate ice crystal with harmonic constraint at 263K?

As it is stated in article Vega et al., (2008, Faraday discussion,pg141), "it is possible to simulate ices up to temperatures about 80 K above the melting point", can I proceed with TIP4P/2005 ice model at 263K?

Thanks in advance for any suggestions.

Varsha

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rmv Online Content
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Note that TIP4P/2005 has not been extensively tested with other CHARMM force fields, which have all been developed wrt. solvation in TIP3P water.

You may need to continue your literature research on the TIP4P/2005 water model, or run some water simulations yourself. You may also need to evaluate the impact of switching water models, perhaps using some small peptides.


Rick Venable
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varsha Offline OP
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Thank you for your reply.


Moderated by  lennart, rmv 

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