ers, the .gro file will
suffice, provided you use an adequate equilibration scheme.
-Justin
regards,
sharada
*/-- Original Message --/*
From: "Justin A. Lemkul"
To: "Gromacs Users' List"
Date: Sat, 31 Jan 2009 07:35:42 -0500
Subject: Re: [gmx-users] Melittin in methano
--
From: "Justin A. Lemkul"
To: "Gromacs Users' List"
Date: Sat, 31 Jan 2009 07:35:42 -0500
Subject: Re: [gmx-users] Melittin in methanol...
sharada wrote:
> Hello Justin,
>
> Thanks for the reply . I apologise for the repeat mail. The parameters
> are for f
A. Lemkul"
To: Discussion list for GROMACS users
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
som
to a change in the
simulation or this value holds good only if reaction field is on ?
sharada
-- Original Message --
From: "Justin A. Lemkul"
To: Discussion list for GROMACS users
Date: Sat, 31 Jan 2009 00:42:36 -0500
Subject: Re: [gmx-users] Melittin in methanol...
sharada wrote:
>
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
an 2009 08:47:34 -0500
Subject: Re: [gmx-users] Melittin in Methanol...
sharada wrote:
> Hello,
>
> I am doing a simulation of melittin molecule in methanol box for 3 ns.
> I am finding that it is unfolding very rapidly and is behaving more like
> in water.
> Melittin beha
sharada wrote:
Hello,
I am doing a simulation of melittin molecule in methanol box for 3 ns.
I am finding that it is unfolding very rapidly and is behaving more like
in water.
Melittin behaviour in water, methanol and also in lipids is well
documented and known since quite some time. I am
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