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

Egidijus Kuprusevicius ekuprusevicius at yahoo.com
Tue Jan 8 17:17:11 CET 2008

  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

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