<div style="line-height:1.7;color:#000000;font-size:14px;font-family:arial"><div>Yes, i try to get a surface tension of 69 dyn, but i can only get 65 at present. </div><div id="isForwardContent"><div style="color: rgb(0, 0, 0); line-height: 1.7; font-family: arial; font-size: 14px;"><div> </div><div>Yes, i tried some arbitrary choices. I do not know what is the correct .mdp for me to get a surface tension of 69. May be for this version, it does not include this function</div><div> </div><div>Thanks for your kind message. But i still does not how to figure it out.</div><div> </div><div> </div><div></div><div></div><pre><br>At 2012-05-30 15:43:36,<a href="mailto:gmx-users-request@gromacs.org">gmx-users-request@gromacs.org</a> wrote:
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>Today's Topics:
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> 1. can Gromacs 4.5 use VDW long range correction? IN the
> mannual, In this version, GROMACS always uses a cut-off radius
> for the Lennard-Jones interactions (MD)
> 2. Re: can Gromacs 4.5 use VDW long range correction? IN the
> mannual, In this version, GROMACS always uses a cut-off radius
> for the Lennard-Jones interactions (Mark Abraham)
>
>
>----------------------------------------------------------------------
>
>Message: 1
>Date: Wed, 30 May 2012 15:33:53 +0800 (CST)
>From: MD <<a href="mailto:ptf1242@163.com">ptf1242@163.com</a>>
>Subject: [gmx-users] can Gromacs 4.5 use VDW long range correction? IN
> the mannual, In this version, GROMACS always uses a cut-off radius for
> the Lennard-Jones interactions
>To: <a href="mailto:gmx-users@gromacs.org">gmx-users@gromacs.org</a>
>Message-ID: <<a href="mailto:1dc9ba2d.c95b.1379caa467e.Coremail.ptf1242@163.com">1dc9ba2d.c95b.1379caa467e.Coremail.ptf1242@163.com</a>>
>Content-Type: text/plain; charset="gbk"
>
>Hi All,
>
>I have to use the long range correction for VDW, in fact i used cut-off=1.4 nm for calculation of surface tension of TIP4P/2005, we can get 65 dyn. The .mdp i used are as follow, I really need to know how to get a surface tension of 69.5 dyn for TIP4P/2005 water model. Becasue my surpervisor is so picky, everything should be perfacet, and i feel really tired by his way. Any comment will be greatly appreciated,
>
>The main parameter is
>
>
>coulombtype = PME
>
>rcoulomb-switch = 0
>
>rcoulomb = 1.4
>
>; Dielectric constant (DC) for cut-off or DC of reaction field
>
>epsilon-r = 1
>
>; Method for doing Van der Waals
>
>vdw-type = Cut-off
>
>; cut-off lengths
>
>rvdw-switch = 0
>
>rvdw = 3.8
>
>; Apply long range dispersion corrections for Energy and Pressure
>
>DispCorr = EnerPres
>
>; Extension of the potential lookup tables beyond the cut-off
>
>table-extension = 1
>
>; Spacing for the PME/PPPM FFT grid
>
>fourierspacing = 0.12
>
>
>
>Message: 2
>Date: Wed, 30 May 2012 17:42:57 +1000
>From: Mark Abraham <<a href="mailto:Mark.Abraham@anu.edu.au">Mark.Abraham@anu.edu.au</a>>
>Subject: Re: [gmx-users] can Gromacs 4.5 use VDW long range
> correction? IN the mannual, In this version, GROMACS always uses a
> cut-off radius for the Lennard-Jones interactions
>To: Discussion list for GROMACS users <<a href="mailto:gmx-users@gromacs.org">gmx-users@gromacs.org</a>>
>Message-ID: <<a href="mailto:4FC5CF81.7000203@anu.edu.au">4FC5CF81.7000203@anu.edu.au</a>>
>Content-Type: text/plain; charset="iso-8859-1"
>
>On 30/05/2012 5:33 PM, MD wrote:
>> Hi All,
>> I have to use the long range correction for VDW, in fact i used
>> cut-off=1.4 nm for calculation of surface tension of TIP4P/2005, we
>> can get 65 dyn. The .mdp i used are as follow, I really need to know
>> how to get a surface tension of 69.5 dyn for TIP4P/2005 water model.
>
>By finding the method that was used then and attempting to replicate it?
>
>> Becasue my surpervisor is so picky, everything should be perfacet, and
>> i feel really tired by his way. Any comment will be greatly appreciated,
>
>A certain degree of pickiness is essential. You're apparently trying to
>replicate a result by making some arbitrary choices. Don't.
>
>This .mdp file generates velocities, thus did not start in an
>equilibrium ensemble. However you measured your surface tension needs to
>exclude the equilibration time.
>
>Mark
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