[gmx-users] Melittin in methanol...
sharada at ccmb.res.in
Sun Feb 1 17:42:06 CET 2009
Thanks for the reply.
I am sorry about the typo mistake, it is 45a3 forcefield that I am working with & that I choose by giving the option 3 in pdb2gmx. So with PME the epsilon_r value has to be mentioned ?.Are the different forcefields 43a1,45a3 etc have to be used with different sets of rvdw, rcoulomb & rlist ? In that case what would be the set of values if I am working with 45a3 forcefield with PME option ? How do I give correction term for dispersion otherwise? Are the methanol .gro and itp files that I am taking the right ones ?
-- Original Message --
From: "Justin A. Lemkul" <jalemkul at vt.edu>
To: "Gromacs Users' List" <gmx-users at gromacs.org>
Date: Sat, 31 Jan 2009 07:35:42 -0500
Subject: Re: [gmx-users] Melittin in methanol...
> 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.
> */-- 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
> 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 A. Lemkul
> Graduate Research Assistant
> Department of Biochemistry
> Virginia Tech
> Blacksburg, VA
> jalemkul[at]vt.edu | (540) 231-9080
> gmx-users mailing list gmx-users at gromacs.org
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Justin A. Lemkul
Graduate Research Assistant
Department of Biochemistry
jalemkul[at]vt.edu | (540) 231-9080
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