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
implementation).
On Thu, Oct 29, 2009 at 1:14 PM, David van der Spoel
<[email protected]> wrote:
Vitaly V. Chaban wrote:
Hi,
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?
Thanks,
Vitaly
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