Hi all and Spoel<br>
<br>
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: <br clear="all"><br>
#include "shell.itp"<br>
[ system ]<br>
Water<br>
[ molecules ]<br>
SW 500<br>
<br>
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:<br>
<br>
switch (type) {<br>
case 1:<br>
return F_POSRES;<br>
case 2:<br>
gmx_fatal(FARGS,"Water polarization should now be listed under [ water_polarization ]\n");<br>
default:<br>
gmx_fatal(FARGS,"Invalid position restraint type %d",type);<br>
}<br>
<br>
Can anyone help me to solve this problem? <br>
<br>
<br>
regards<br>
<br>
Luciano<br>-- <br>### Luciano Tavares da Costa ###<br> Laboratory of Molecular Spectroscopy<br>## IQ - University of Sao Paulo - Brazil ##<br> <a href="http://lem.iq.usp.br;ltcnikit@gmail.com">http://lem.iq.usp.br;ltcnikit@gmail.com
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