Dear all,
I need to extract the box dimensions from an mdcrd trajectory file to each frame in a pdb file :
trajin mdcrd
trajout new.pdb append
for example instead of this:::::::::::::
MODEL 1
REMARK 1 PDB file generated by ptraj (set 1)
ATOM 1 C6 STE 1 4.692 3.040 48.736 0.00 0.00
ATOM 2 H8 STE 1 4.625 3.445 49.766 0.00 0.00
ATOM 3 H9 STE 1 4.473 3.914 48.032 0.00 0.00
i can have this ::::::::::::::::::::::::::::::::
MODEL 1
BOX x y z ang1 ang2 ang3
REMARK 1 PDB file generated by ptraj (set 1)
ATOM 1 C6 STE 1 4.692 3.040 48.736 0.00 0.00
ATOM 2 H8 STE 1 4.625 3.445 49.766 0.00 0.00
ATOM 3 H9 STE 1 4.473 3.914 48.032 0.00 0.00
can the code in ptraj easily readjusted to allow writing box info ???
very many thanks
Fatima
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Received on Fri Sep 02 2011 - 07:30:03 PDT
