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

[Dallas B. Warren]

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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