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;[EMAIL PROTECTED] ##################################
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