Fwd: [gmx-users] Polarizable models
David van der Spoel
spoel at xray.bmc.uu.se
Sat Oct 31 20:42:39 CET 2009
Vitaly V. Chaban wrote:
> And one more question: is this the only "polarizability scheme"
> currently incorporated in gromacs? Is there any place to read about it
> except the source code?
Water_polarizability is useful only for the anisotropic polarization
watre model described in the paper that I mentioned (JPC
105 pp. 2618-2626 (2001). The other polarizability corresponds to a
shell/drude on a spring.
Thole is described in a number of papers (but please check the
> On Thu, Oct 29, 2009 at 1:14 PM, David van der Spoel
> <spoel at xray.bmc.uu.se> wrote:
>> Vitaly V. Chaban wrote:
>>> Is there any place to read how gromacs treats polarizable models?
>>> The only thing I found in the official manual is that shells are
>>> denoted as "S" in the topology. What is especially interesting for me
>>> now is a concrete implementation and the ways of use.
>> Our old SW water model is in the distribution (sw.itp).
>> The reference to the paper is in there IIRC.
> Could you please explain what's the difference between
> [water_polarization] and then [polarization] sections in sw.itp? What
> should be used instead of [water_polarization] in the case of another
> polarized molecule?
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