[gmx-users] SWM4-NDP Simulation

Julian Müller mueller at pctc.uni-kiel.de
Thu Aug 23 10:38:40 CEST 2018


i'd like to simulate pure water and sodium chloride solutions using the 
drude polarizable SWM4-NDP model. I am new to Gromacs and don't know how 
to setup the calculation. I simulated SWM4-NDP boxes in LAMMPS before, 
but LAMMPS lacks the hardwall constraint for the charged particle on a 

I successfully did small test calculations with the TIP4P water model 
and want to transfer to the polarizable model from there.

In the mailing list I found some hints from 2014, that the preparation 
of polarizable solvent boxes via pdb2gmx will be available in the near 
future but no further information on that in the 2018 manual or the help 
function of pdb2gmx. I also tried to build a SWM4-NDP.itp from the 
SW.itp but failed miserably at the unfamiliar .itp syntax. Any pointing 
in the right direction would be greatly appreciated.

best regards

Julian Müller

Dr. Julian Müller
Institute for Physical Chemistry
Christian-Albrechts-Universität zu Kiel
Max-Eyth Strasse 2
24118 Kiel

phone: 0049 431 880-5820
e-mail: mueller at pctc.uni-kiel.de

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