From: Julian Müller (mueller_at_pctc.uni-kiel.de)
Date: Thu Sep 27 2018 - 02:48:10 CDT


i am trying to set up different solvent boxes using the drude
polarizable SWM4-NDP water model. I downloaded the example files for 216
SWM4-NDP water from https://www.ks.uiuc.edu/Research/Drude. I am a
little puzzled by the !NUMLP NUMLPH section, especially the exact
meaning of the second entry in the following lines:

          3         1   F -0.240345       0.00000       0.00000
          3         5   F -0.240345       0.00000       0.00000
          3         9   F -0.240345       0.00000       0.00000
          3        13   F -0.240345       0.00000       0.00000

Searching available documentation it seems this number identifies the
host atom the lone pair is attached to. Therefore i would intuitively
expect the numbers to be 1, 6, 11 (i.e. the atom IDs of the Oxygen
atoms) and ascending from there up to the total number of atoms in the
system, since the number of atoms per SWM4-NDP water is 5 including the
drude particle. Is there a reason that this number is incremented by 4
per lone pair and not by 5? Am i interpreting the line incorrectly or is
there maybe an error with this .psf file due to the conversion from a
four atom TIP4P model? Any help here 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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