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<blockquote type=cite class=cite cite> Now my system is well
equilibrated by evaluating density and energy parameters, however the box
size (2.87931, 4.02635, 5.40494) is not what we want, we would like to
have a cubic shape instead. I thought about setting the box size to
5.40494 in three dimensions, which means starting the whole equilibrium
again and may take very long simulation time. Is there any other
efficient way to fulfill that in Gromacs?</blockquote><br>
Are you using anisotropic pressure coupling? If you want to
maintain a cubic shape, and it wont interfere with the manner in which
the system behaves change it to isotropic.<br><br>
Catch ya,<br>
<x-sigsep><p></x-sigsep>
<b>Dr. Dallas Warren<br>
</b><i>Research Fellow<br>
</i>Department of Pharmaceutical Biology and Pharmacology<br>
Victorian College of Pharmacy, Monash University<br>
381 Royal Parade, Parkville VIC 3010<br>
<font color="#0000FF"><u>dallas.warren@vcp.monash.edu.au<br>
</u></font>+61 3 9903 9083<br>
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