Dear GMXers,<br><br>I would like to reproduce the water droplet contact angle on graphite surface, as in Werder, T.; Walther, J. H.; Halicioglu, T.; Koumoutsakos, P. <i>J. Phys. Chem. B</i> <b>2003</b>, <i>107</i>, 1345-1352.<br>
<br>The box size is 20nm by 20nm by 30nm. Graphite is represented by a two-layer carbon sheet. After equilibration, the water droplet is around 3.5nm in radius. A large part of the box is vacuum. Periodic boundary condition (PBC) is applied. Graphite is fixed throughout the simulation.<br>
<br>From the manual, the "comm_mode=Linear" option should be applied, which means the translational motion of the center of mass of the water droplet should be removed. My first question is: If the time step is 2fs, what's the recommended value for nstcomm? (nstlist is updated very 3 time step)<br>
<br>Also in the manual and this mail list, it's mentioned that for non-PBC, isolated system, "comm_mode=Angular" should be applied. Does this also applied to my partial filled PBC box?<br><br>Do let me know if the question is not clear.<br>
<br>Thank you.<br><br>Best,<br>Yanbin<br>