[gmx-users] how to use a new force field

[Amit Choubey]

Thank you v. much for the replies. I will try to set that up.

Amit

On Tue, Sep 8, 2009 at 6:57 PM, Dallas B. Warren <
Dallas.Warren at pharm.monash.edu.au> wrote:

> Best if you don't mess with the ones that are installed.  Set up your own
> forcefield files in a local directory and edit those, GROMACS scripts will
> then look in the local directory first, before going to the installed one.
>
> Catch ya,
>
> Dr. Dallas Warren
> Department of Pharmaceutical Biology
> Pharmacy and Pharmaceutical Sciences, Monash University
> 381 Royal Parade, Parkville VIC 3010
> dallas.warren at pharm.monash.edu.au
> +61 3 9903 9167
> ---------------------------------
> When the only tool you own is a hammer, every problem begins to resemble a
> nail.
>
> From: gmx-users-bounces at gromacs.org [mailto:gmx-users-bounces at gromacs.org]
> On Behalf Of Amit Choubey
> Sent: Wednesday, 9 September 2009 11:53 AM
> To: jalemkul at vt.edu; Discussion list for GROMACS users
> Subject: Re: [gmx-users] how to use a new force field
>
> Hi,
>
> so is it a good idea to edit the original gromacs files in top directory
> for introducing new force field or is there a way to compliment the existing
> FF files by a new file made by me?
>
> Amit
>
> On Tue, Sep 8, 2009 at 2:38 PM, Justin A. Lemkul <jalemkul at vt.edu> wrote:
>
>
> Amit Choubey wrote:
> hi gromacs user,
>
> Is there any good way to introduce new force field in the gromacs library?
>
> Read in the manual about the organization of existing force fields, as well
> as the component files that are necessary to make it function.  Beyond that,
> look at the implemented force fields themselves and see how they work
> together.
>
> -Justin
> Amit
>
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> --
> ========================================
>
> Justin A. Lemkul
> Ph.D. Candidate
> ICTAS Doctoral Scholar
> 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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