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ambpdb and cpptraj: option to add alternate atom label

Open hainm opened this issue 9 years ago • 0 comments

When saving pdb file from LES parm7 and rst7:

ATOM     74  CG2 VAL     5       2.113  13.231  12.603  1.00  0.00           C
ATOM     75  CG2 VAL     5       2.672  12.986  10.766  1.00  0.00           C

We are using an external Perl script to add A/B label for alternative conformation but it's great if there is an option in cpptraj.

cc @dacase

hainm avatar Aug 11 '16 18:08 hainm