I'm sorry to send another message but the sa.mdp file I sent was an old one
Best regards
From: jokle...@hotmail.com
To: gmx-users@gromacs.org
Subject: RE: [gmx-users] perfluorohexane pdb... again
Date: Tue, 11 Jan 2011 17:44:50 +0000
Hello Angél,
I started with hexane just to know what would happen and then I would apply the
same procedure to perfluorohexane.
I used a NPT box with 500 hexane molecules using packmol. The system was
initially homogeneous.
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.
The mdp's are in the attachment.
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sa.mdp
Description: application/mdp
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