----- Original Message ----- From: akram gorji <[email protected]> Date: Sunday, June 27, 2010 6:56 Subject: [gmx-users] [ dihedraltypes ] To: gmx-users <[email protected]>
> Hi everyone > According to OPLS-AA force field, I want to complete > section of [ > dihedraltypes ] in ff… bon.itp between 4 atoms (carbonyl C > , Benzene > C , Benzene C , Benzene H ) and also (carbonyl C , Benzene > C , > Benzene C , Benzene C )for the structure of Benzoic acid . > Can you > help me? Thank you You'll need to do some homework in the forcefield files to find out the OPLS/AA atom types for these atoms, and whether any of the existing dihedral types are appropriate here. Mark
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