VMD-L Mailing List

From: Chang, Christopher (Christopher_Chang_at_nrel.gov)
Date: Thu Feb 03 2005 - 15:38:04 CST

Hi,

   Is there a way to limit the angles defined in a structure's PSF file during the build to only those defined in the topology file by e.g., BOND, IMPR, or IC? I know how to prevent angle and dihedral generation for an entire segment, but I would like to prevent automatic angle generation for angles and dihedrals without existing parameters (enzyme cofactors). At the moment, I am making up dummy parameters and manually deleting dihedral angles that aren't parameterized, but for large cofactors this isn't feasible.

Thanks,

Chris