[gmx-users] Melittin in methanol...

[Justin A. Lemkul]

sharada wrote:
> Hello Justin,
> 
> Thanks for the reply . I apologise for the repeat mail. The parameters 
> are for ffG43a3 forcefield. Yes I am using the default electrotatics 
> cutoff values as an initial run. I would change to PME method as you 
> say. However I was wondering If r_epsilon value equals to 66 contributes 
> to a change in the simulation or this value holds good only if reaction 
> field is on ? 
> 

I have never heard of 43a3, do you mean 43a1, or perhaps 45a3?  Better be sure 
about what you're using so you get the .mdp options right.  Use PME, and make 
sure your values of rlist, rcoulomb, and rvdw are for use with that particular 
parameter set (rvdw = 0.8 is particularly troubling, especially in the absence 
of any dispersion correction).

With cut-off, the epsilon_r parameter is probably meaningless.

-Justin

> sharada
> 
> 
> */-- Original Message --/*
> From: "Justin A. Lemkul" <jalemkul at vt.edu>
> To: Discussion list for GROMACS users <gmx-users at gromacs.org>
> Date: Sat, 31 Jan 2009 00:42:36 -0500
> Subject: Re: [gmx-users] Melittin in methanol...
> 
> 
> 
> sharada wrote:
> 
>  > rlist = 0.5
>  > rcoulomb = 1.4
>  > rvdw = 0.8
> 
> You are using cut-off electrostatics by default, so you are probably 
> getting
> some bad artifacts (use PME instead). Also, the values of rlist, 
> rcoulomb, and
> rvdw you are using do not correspond to those for which the Gromos96 
> force field
> was derived. These make no sense. Refer to the original literature for
> whichever parameter set you decided to use.
> 
> -Justin
> 
> 
> -- 
> ========================================
> 
> Justin A. Lemkul
> Graduate Research Assistant
> 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
Graduate Research Assistant
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

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