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<body class='hmmessage'><div style="text-align: left;">Hi,<br><br>PME-switch does not shift, it only switches.<br>It does not make sense to use plain PME with a cut-off,<br>but also this in impossible with the way the Gromacs innerloops work.<br>For a detailed (and long) discussion on this topic see:<br>http://bugzilla.gromacs.org/show_bug.cgi?id=196<br></div><br>Berk.<br><br><br><hr id="EC_stopSpelling">From: jeetain@gmail.com<br>To: gmx-users@gromacs.org<br>Date: Mon, 21 Jul 2008 16:00:26 -0400<br>Subject: [gmx-users] How to modify code so that rlist > rcoulomb<br><br>Hi Berk,<div><br></div><div>Thanks for your response. I am trying to simulate the following options,</div><div><br></div><div><div>ns_type = grid</div><div>rlist = 3.2</div><div>coulombtype = pme</div><div>rcoulomb = 1.0</div><div>vdw-type = cut-off</div><div>rvdw = 3.0</div><div>fourierspacing = 0.12</div><div>pme_order = 4</div><div>ewald_rtol = 1e-5</div><div>optimize_fft = yes</div><div><br></div><div>I tried the following with gromacs 3.3.99_development_200800503,</div><div><br></div><div><div>ns_type = grid</div><div>rlist = 3.2</div><div>coulombtype = pme-switch</div><div>rcoulomb = 1.0</div><div>rcoulomb_switch = 0.0</div><div>vdw-type = shift</div><div>rvdw = 3.0</div><div>rvdw_switch = 0.0</div><div>fourierspacing = 0.12</div><div>pme_order = 4</div><div>ewald_rtol = 1e-5</div><div>optimize_fft = yes</div><div><br></div></div><div>and it works. I want something similar to PME-Switch (rlist > rcoulomb) but without shifting the real space coulomb part. Is this possible? When I try the option rcoulomb_switch > rcoulomb, it gives an error.</div><div><br></div><div>Thanks,</div><div>Jeetain</div></div><div><br></div><div><span class="EC_Apple-style-span" style="font-family: Times; font-size: 16px;"><pre>> Hi,
> You did not specify for which type of vdw and electrostatics you want this option.
> For plain cut-off's it does not make sense.
> In version 3.3 you can do what you want with the shift and switch options.
>
> In the CVS version there are also Reaction-Field-zero and PME-Switch.
>
> Berk.
><i> From: <a href="http://www.gromacs.org/mailman/listinfo/gmx-users" target="_blank">jeetain at gmail.com</a>
</i>><i> To: <a href="http://www.gromacs.org/mailman/listinfo/gmx-users" target="_blank">gmx-users at gromacs.org</a>
</i>><i> Date: Sat, 19 Jul 2008 16:38:59 -0400
</i>><i> Subject: [gmx-users] How to modify code so that rlist > rcoulomb
</i>><i>
</i>><i> Hi All,
</i>><i>
</i>><i> I want to simulate a system for which rvdw > rcoulomb and to account
</i>><i> for LJ interactions correctly rlist should be greater than rvdw (if
</i>><i> nstist != 1). For current gromacs setup rlist should be equal to
</i>><i> rcoulomb. I searched the mailing list and there has been several
</i>><i> discussions related to this issue such as,
</i>><i>
</i>><i> <a href="http://www.gromacs.org/pipermail/gmx-users/2006-July/022804.html" target="_blank">http://www.gromacs.org/pipermail/gmx-users/2006-July/022804.html</a>
</i>><i>
</i>><i> I was wondering if anyone has implemented something already so that a
</i>><i> system with, rlist > rvdw > rcoulomb, can be simulated without any
</i>><i> problem. Can anyone please guide me what files / variables should be
</i>><i> changed to implement this.
</i>><i>
</i>><i> Thanks,
</i>><i> Jeetain
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