Hi!<br>
<br>
I've seen it on the manual too. But one doubt arise: Wouldn't that
value affect some other pressure dependent properties when calculated,
like exactly the liquid compressibility"<br><br>
Thanks a lot in advance!<br>
<br>
Jones<br>
<br><div><span class="gmail_quote">On 5/3/06, <b class="gmail_sendername">Erik Lindahl</b> <<a href="mailto:lindahl@sbc.su.se">lindahl@sbc.su.se</a>> wrote:</span><blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">
Hi,<br><br>Just use the water value for any liquid system (5e-5 or so).<br><br>As the manual explains, it only affects the coupling time, not the<br>equilibrium pressure.<br><br>Cheers,<br><br>Erik<br><br><br>On May 3, 2006, at 8:54 PM, Jones de Andrade wrote:
<br><br>> Hi all.<br>><br>> Ok, this may sound like a stupid question, since the equations of the<br>> barostats clearly states the compressibility constant in it.<br>><br>> But, in other programas I used to do NpT (usually with Nosè-Hoover)
<br>> simulations, like DL_Poly and MDynaMix, I never had to input this<br>> parameter. Only reference pressure and pressure coupling time were<br>> needed.<br>><br>> Does anybody here have a clue on it? Or, in a better way to ask: how
<br>> can I make an NpT simulation, of a liquid with an unknown<br>> compressibility and which I maybe would like to estimate throw<br>> simulation, preferably without running in the error of inputing this<br>> as parameter?
<br>><br>> Thanks in advance.<br>><br>> Jones<br>> _______________________________________________<br>> gmx-users mailing list <a href="mailto:gmx-users@gromacs.org">gmx-users@gromacs.org</a><br>>
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