Hello AMBER community,
I have run into problems with the MM-PBSA module when ALA-scanning
Proline residues. When creating traj files, the program strips
CG,HGs,CD, and HDs from Prolines correctly but doesn't add the nitrogen
H atom resulting in a bad crd file.
Is there a way to tell the ALAscanning routine there's a proline which
needs to be given a proton? Or a workaround?
Thanks in advance.
Best regards,
Martin Lepsik
Received on Mon Jul 07 2003 - 16:53:01 PDT
