[gmx-users] position restraint

Shima Arasteh shima_arasteh2001 at yahoo.com
Thu Aug 22 13:13:56 CEST 2013

yes, but there was only a typing mistake in my earlier email.
The error I get still exists when I use the correct itp file:

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


From: Gaurav Goel <gauravgoeluta at gmail.com>
To: Shima Arasteh <shima_arasteh2001 at yahoo.com>; Discussion list for GROMACS users <gmx-users at gromacs.org> 
Sent: Thursday, August 22, 2013 3:39 PM
Subject: Re: [gmx-users] position restraint

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:

>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"
>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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Gaurav Goel, PhD
Assistant ProfessorDepartment of Chemical Engineering
Indian Institute of Technology, Delhi
Hauz Khas, New Delhi 110016

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