[gmx-users] position restraint

[Gaurav Goel]

One quick observation-- you mention the filename as posre_ion.itp, but are
using  "ion_posre.itp" at #include. -g


On Thu, Aug 22, 2013 at 4:24 PM, Shima Arasteh
<shima_arasteh2001 at yahoo.com>wrote:

> 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
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-- 
Gaurav Goel, PhD
Assistant Professor
Department of Chemical Engineering
Indian Institute of Technology, Delhi
Hauz Khas, New Delhi 110016
India