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<div><span class="gmail_quote">2006/6/28, ÀÌ ¼±ÁÖ <<a href="mailto:sunnytov@hotmail.com">sunnytov@hotmail.com</a>>:</span></div>
<blockquote class="gmail_quote" style="PADDING-LEFT: 1ex; MARGIN: 0px 0px 0px 0.8ex; BORDER-LEFT: #ccc 1px solid">Hello Users<br><br>I have seen that it is needed to define three separate groups for<br>center-of-mass motion removal: water and a separate group for each lipid
<br>layer in order to remove supradiffusivity of the two leaflets.<br><br>Can anyone tell me whether my settings are correct?</blockquote>
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<div>Yes, they seem correct. However, I don`t know if you have to use the same groups for the temperature coupling...</div>
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<blockquote class="gmail_quote" style="PADDING-LEFT: 1ex; MARGIN: 0px 0px 0px 0.8ex; BORDER-LEFT: #ccc 1px solid">-----------------------------------------------------------------------------<br><br>comm-grps = UpLeaflet LowLeaflet SOL
<br>nstxout = 1000<br>nstvout = 1000<br>nstlog = 1000<br>nstenergy = 1000<br>nstxtcout = 1000<br>nstlist = 10<br>ns_type = grid
<br>rlist = 1.0<br>coulombtype = PME<br>rcoulomb = 1.0<br>rvdw = 1.0<br>Tcoupl = Nose-Hoover<br>tc_grps = UpLeafelt LowLeaflet SOL
<br>tau_t = 0.5 0.5 0.5<br>ref_t = 303 303 303<br>----------------------------------------------------------------------------<br><br>Is it correct or enough to remove supradiffusivity and calculate diffusion
<br>coefficient?</blockquote>
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<div>I think so, but beware of the time scales. Check the literature.</div>
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<div>Regards.</div>
<div> </div>
<div>Pedro.</div>
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