Re: [gmx-users] converting all-atom pdb to cg.pdb

2009-11-10 Thread Mark Abraham
I would appreciate very much that a stable version of the awk script is posted if my corrections were incorrect. Replacement in the martini web page would also be appreciated because one normally trusts in what is officially posted. Sure, but this isn't the forum best suited to communicating wit

Re: [gmx-users] converting all-atom pdb to cg.pdb

2009-11-10 Thread Justin A. Lemkul
Francesco Pietra wrote: I corrected the awk script as indicated (attached here) With input ATOM 1 N LEU 1 153.242 64.673 95.851 0.00 0.00 N ATOM 2 CA LEU 1 154.534 64.963 95.169 0.00 0.00 C .. the output ATOM 2 BN0 LEU

Re: [gmx-users] converting all-atom pdb to cg.pdb

2009-11-10 Thread Francesco Pietra
I corrected the awk script as indicated (attached here) With input ATOM 1 N LEU 1 153.242 64.673 95.851 0.00 0.00 N ATOM 2 CA LEU 1 154.534 64.963 95.169 0.00 0.00 C .. the output ATOM 2 BN0 LEU 1 154.534 64.963 95.

Re: [gmx-users] converting all-atom pdb to cg.pdb

2009-11-09 Thread Justin A. Lemkul
Francesco Pietra wrote: Does the atom2cg_v2.1.awk require the indication of the subunit (A, B, C, etc) in the pdb file of a multimeric protein? From ATOM 1 N LEU 1 153.242 64.673 95.851 0.00 0.00 N ATOM 2 CA LEU 1 154.534 64.963 95.169 0.00 0.0

[gmx-users] converting all-atom pdb to cg.pdb

2009-11-09 Thread Francesco Pietra
Does the atom2cg_v2.1.awk require the indication of the subunit (A, B, C, etc) in the pdb file of a multimeric protein? From ATOM 1 N LEU 1 153.242 64.673 95.851 0.00 0.00 N ATOM 2 CA LEU 1 154.534 64.963 95.169 0.00 0.00 C ATOM 3 C