[gmx-users] position restraint

Shima Arasteh shima_arasteh2001 at yahoo.com
Thu Aug 22 12:54:07 CEST 2013


I want to put position restraint on an ion , 

First made an .itp file of the ion: posre_ion.itp

Then added these line to top file:
#include "./charmm36-modified.ff/ions.itp"
#include "ion_posre.itp"

And added the line to mdp file

define         = -DPOSRES_ION

But the grompp failed because it gives me the fatal error that the include line is not in the correct position.


Would you please let me know if the inclusion of posre_ion.itp is not as I did? What's the problem?

Thanks in advance for your suggesions.


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