<div>Hi,</div> <div>Could anyone tell me how to parameterize a new molecule for using it with OPLS (basic principles). What a .pdb file should look like and what .mdp variables are specificaly related to OPLS?</div> <div> </div> <div>Thank you in advance</div> <div> </div> <div>Egidijus</div><p> 
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