cpptraj
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ambpdb and cpptraj: option to add alternate atom label
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