[gmx-users] position restraint

[Shima Arasteh]

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

And added the line to mdp file

define         = -DPOSRES_ION

Sincerely,
Shima


________________________________
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:

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
>--
>gmx-users mailing list    gmx-users at gromacs.org
>http://lists.gromacs.org/mailman/listinfo/gmx-users
>* Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting!
>* Please don't post (un)subscribe requests to the list. Use the
>www interface or send it to gmx-users-request at gromacs.org.
>* Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
>


-- 

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