[gmx-users] how to run MD of a new molecule using OPLS

[Egidijus Kuprusevicius]

Hi,
  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?
   
  Thank you in advance
   
  Egidijus

       
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