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I'm sorry to send another message but the sa.mdp file I sent was an old one<br><br>Best regards<br><br><hr id="stopSpelling">From: jokler79@hotmail.com<br>To: gmx-users@gromacs.org<br>Subject: RE: [gmx-users] perfluorohexane pdb... again<br>Date: Tue, 11 Jan 2011 17:44:50 +0000<br><br>
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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="ecxstopSpelling">
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