Re: [gmx-users] Polarizability

Hi Jones, Charge-on-spring model is another name for shell model. Here's what's written in the introduction of the paper: [...]in the charge-on-spring (or Drude-oscillator or shell) model, an additional point charge is attached to a polarizable center that can adapt its position to the electric fi

Re: [gmx-users] Polarizability

Hi Patrick. Just got this paper here, thanks for the indication. This may sound like a dumb question, but: am I wrong, or the "shell model" and the "charge on a spring model" differ only by the fact that the VdW interation is also "floating aroung" in the "shell model" but not in the "charge on

Re: [gmx-users] Polarizability

Hi, there's a very recent paper of the GROMOS team, where they evaluate the free energy of polarization (with the 'Charge-on-Spring' model): http://pubs.acs.org/cgi-bin/abstract.cgi/jpcbfk/asap/abs/jp0706477.html Their code is already working, but under the GROMOS software... Ciao, Patrick Jon

Re: [gmx-users] Polarizability

Hi David They have published a few paper on water and alcohols. The charm crew have done a few more. Amber is actually split into two IIRC, with point dipoles as well as shell models (that means either or). I've found two papers for charmm polariability. But I'll only be able to try to find i

Re: [gmx-users] Polarizability

Jones de Andrade wrote: Hi David. I had no idea that gromos was using it. Also, just had a few clues that maybe charmm was. All amber clues however points towards a different model. They have published a few paper on water and alcohols. The charm crew have done a few more. Amber is actually

Re: [gmx-users] Polarizability

Hi David. I had no idea that gromos was using it. Also, just had a few clues that maybe charmm was. All amber clues however points towards a different model. I have a few concerns about "directioning" (really sure that this is the wrong word, if exists) that a shell model polarizability would ma

Re: [gmx-users] Polarizability

Jones de Andrade wrote: Hi list. Well, a few days ago I've written a message concerning the future implementations that could be expected min gromacs 4 when it's released. Unfortunatelly, the thread hasn't gone any further. lots of plans, but no promises. we really don't want to raise any e

[gmx-users] Polarizability

Hi list. Well, a few days ago I've written a message concerning the future implementations that could be expected min gromacs 4 when it's released. Unfortunatelly, the thread hasn't gone any further. So, I would like to know if there is somone in this list who ever tried to modify gromacs progra