[gmx-users] Gromos87

[Justin A. Lemkul]

Shima Arasteh wrote:
> 
> Dear Justin,
> ok. But I have to regenerate a job done sometime ago, that's why I have 
> to use this ff.  Am I supposed to use the seventeenth option?
> 

Yes, option 17 is the Gromos87-derived united atom force field that was once 
called "ffgmx."

-Justin

> Cheers,
> Shima
> 
> ------------------------------------------------------------------------
> *From:* Justin A. Lemkul <jalemkul at vt.edu>
> *To:* Discussion list for GROMACS users <gmx-users at gromacs.org>
> *Sent:* Thursday, April 12, 2012 9:07 PM
> *Subject:* Re: [gmx-users] Gromos87
> 
> 
> 
> Marzinek, Jan wrote:
>  > 
>  > 
>  >  ------------------------------------------------------------------------
>  > *From:* Shima Arasteh [shima_arasteh2001 at yahoo.com 
> <mailto:shima_arasteh2001 at yahoo.com>]
>  > *Sent:* Thursday, April 12, 2012 4:53 PM
>  > *To:* Marzinek, Jan
>  > *Subject:* Re: [gmx-users] Gromos87
>  >
>  > Dear Jan,
>  > I downloaded the file and put it in my working space but does not 
> appear in my force filed selections? How come?
>  > What's wrong with it?
>  >
>  > Cheers,
>  > Shima
>  >  You should have downloaded not a single file but the whole force 
> field which is a folder and the copy it to the directory you working in. 
> As Felix mentioned it could be number:
>  > 17: [DEPRECATED] Gromacs force field (see manual)
>  > so you do not have to download it. Ensure this is a version you need.
>  > 
> 
> And please heed the warnings in the manual.  This force field is derived 
> from Gromos87 but many of its contents are not well documented.  There 
> are far better force field that one can (and should) use.
> 
> -Justin
> 
> -- ========================================
> 
> Justin A. Lemkul
> Ph.D. Candidate
> ICTAS Doctoral Scholar
> MILES-IGERT Trainee
> Department of Biochemistry
> Virginia Tech
> Blacksburg, VA
> jalemkul[at]vt.edu <http://vt.edu> | (540) 231-9080
> http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
> 
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-- 
========================================

Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

========================================