FW: [gmx-users] force field parameters

[Asaf Farhi]

Dear Justin

Thank you very much for the reply.
I apologize that I take of your time.
I need this file in order to demonstrate a method for free energy calculation (using Matlab).
I don't have Gromacs installed. If you can, and it's legal I would be happy to have such a file so I can use
 realistic parameters in the simulation. I haven't found such a list with units and I've spent almost a
day in total. I will cite the relevant article of course.

Thanks again,
Best regards,
Asaf
________________________________________
From: gmx-users-bounces at gromacs.org [gmx-users-bounces at gromacs.org] on behalf of Justin Lemkul [jalemkul at vt.edu]
Sent: Saturday, September 22, 2012 10:35 PM
To: Discussion list for GROMACS users
Subject: Re: [gmx-users] force field parameters

On 9/22/12 2:13 PM, Asaf Farhi wrote:
> Dear Justin
>
> Thank you very much for the reply.
> Can you please instruct me how to download the file?
>

Each force field has an ffbonded.itp when Gromacs is installed.  They are
located in $GMXLIB/whatever.ff/

-Justin

> Thanks,
> Best regards,
> Asaf
> ________________________________________
> From: gmx-users-bounces at gromacs.org [gmx-users-bounces at gromacs.org] on behalf of Justin Lemkul [jalemkul at vt.edu]
> Sent: Saturday, September 22, 2012 3:53 PM
> To: Discussion list for GROMACS users
> Subject: Re: [gmx-users] force field parameters
>
> On 9/22/12 8:48 AM, Asaf Farhi wrote:
>> Dear Users
>>
>> Hi. I'm looking for a a list of bond stretching parameters for the potential 0.5k(r-r_eq)^2 that has units (k and r_eq).
>> Can anyone help me with that (article will be good)?
>>
>
> All of that information is in the ffbonded.itp file for whatever force field you
> like.  Citations for all of them are in the manual.
>
> -Justin
>
> --
> ========================================
>
> Justin A. Lemkul, Ph.D.
> Research Scientist
> Department of Biochemistry
> Virginia Tech
> Blacksburg, VA
> jalemkul[at]vt.edu | (540) 231-9080
> http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
>
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--
========================================

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

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