[gmx-users] position restraint

[Shima Arasteh]

Hi,

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"
#ifdef POSRES_ION
#include "ion_posre.itp"
#endif

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.

Sincerely,
Shima