[gmx-users] water shell model

Luciano Costa ltcnikit at gmail.com
Tue Aug 15 22:56:32 CEST 2006


Hi all and Spoel

Based on mailing list answer at Mar 20th 2003, which discribed the entire
topology file for water shell model, referencing on J. Phys. Chem B. 105
(2618) 2001, I have tryed to run water polarization MD with this file.itp.
However, running grompp a message "Water polarization should now be listed
under [ water_polarization ]" appears. In my *.top file I wrote:

#include "shell.itp"
[ system ]
Water
[ molecules ]
SW      500

And shell.itp is the same as reported in the cited mailing list. An
additional message was: "Source code file: topdirs.c, line: 145". At this
line, in source code, I was able to see that this error probably comes from
POSRES defintion. As can be seen below:

    switch (type) {
    case 1:
      return F_POSRES;
    case 2:
      gmx_fatal(FARGS,"Water polarization should now be listed under [
water_polarization ]\n");
    default:
      gmx_fatal(FARGS,"Invalid position restraint type %d",type);
    }

Can anyone help me to solve this problem?


regards

Luciano
-- 
###      Luciano Tavares da Costa      ###
Laboratory of Molecular Spectroscopy
## IQ - University of Sao Paulo - Brazil ##
  http://lem.iq.usp.br;ltcnikit@gmail.com  ##################################
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