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Hello Angél,<br><br>I started with hexane just to know what would happen and then I would apply the same procedure to perfluorohexane.<br>I used a NPT box with 500 hexane molecules using packmol. The system was initially homogeneous.<br><br>Then I ran energy minimization with steepest descent (em.mdp) and the simmulated annealing afterwards with no constraints (sa.mdp). It's the first time I am using SA as I think this would be a good way of having a good starting box. I used the OPLS-AA force field.<br><br>The mdp's are in the attachment. <br><hr id="stopSpelling"> </body>
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