[gmx-users] ACE group in OPLS

[Robert Hughes]

Hello,

The peptide I am simulating is capped at the N-terminus with an acetyl group.
However, after running pdb2gmx and energy minimization with the OPLS
forcefield, the ACE group is no longer covalently bound to the N-terminus. I
have not experienced this same problem with the standard gromacs force field
(ffgmx). Any ideas on how to get around this?

Thanks,

Robert

Robert Hughes
Graduate Student
UNC-Chapel Hill
Department of Chemistry
B-5 Venable Hall
Chapel Hill, NC 27599-3290
(919)-843-6523 (lab)
(919)-602-1414 (cell)
(919)-402-0516 (home)