Kb, Ktheta values for TIP3P water model

From: Viswanath Pasumarthi (v.pasumarthi_at_iitg.ernet.in)
Date: Tue Jul 29 2014 - 16:38:28 CDT


I have been trying to study interface between bulk phases of chloroform
and water. I am following the TIP3P model for water proposed in Jorgensen
et al. 2003 (http://dx.doi.org/10.1063/1.445869). In the force field
parameters, what should be the Kb, Ktheta values be provided since TIP3P
considers water to be a rigid monomer. If I take their values as 0, the
system is undergoing chaos with each individual atom undergoing
unreasonable displacements. If I take their values as high as 1000, the
system is not minimizing.

Thank you,

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