Fwd: [gmx-users] Polarizable models

Vitaly V. Chaban vvchaban at gmail.com
Sat Oct 31 20:36:21 CET 2009

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?

On Thu, Oct 29, 2009 at 1:14 PM, David van der Spoel
<spoel at xray.bmc.uu.se> 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?


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