Dear gmx-users,
For my simulations i'm looking for polarizable water model. Shell models implemented in GMX are good-quality. But the question is that the model should be not only polarizable but also FLEXIBLE. To my present knowledge, there are only two alteratives. The first one is van Maaren/van der Spoel models, 2001, in their notation, SW-FLEX-AI or SW-FLEX-ISO. It is easy to understand this model by reading authors' paper and sw.itp topology file.
The second variant seems to be models presented by Xantheas group, i mean TTM2-F (JCP 2002, 116, 5115) or its revision TTM2.1-F (JPC A 2006, 110, 4100). They use Thole-type interaction, which is treated by GMX through [ thole_polarization ] section of topology file. Unfortunately, i fail to find any description of this option and its parameters. Could any help me?
Also I would be grateful for any suggestion on other polarizable and flexible water models which may be applicable for current (3.3.3) GMX version.
Thanks in advance.
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Best regards,
Dmitri mailto:[EMAIL PROTECTED]
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