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#888 - 02/04/04 06:40 AM Connect records in PDB files
tjaart Offline
Forum Member

Registered: 10/16/03
Posts: 40
Loc: Pretoria, South Africa
Hi

Can CHARMM write out connect records to a PDB file (In addition to the coordinates)?

Thanks!!
_________________________
Tjaart de Beer

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#889 - 02/04/04 09:20 AM Re: Connect records in PDB files [Re: tjaart]
jb007 Offline
Forum Member

Registered: 09/30/03
Posts: 250
Loc: Florida State
I believe the PSF gives such information.You can always print or write the IC's. See intcor.doc for further details.

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#890 - 02/07/04 07:23 PM Re: Connect records in PDB files [Re: tjaart]
rmv Offline

Forum Member

Registered: 09/17/03
Posts: 8389
Loc: 39 03 48 N, 77 06 54 W
No, WRITE PDB only writes out ATOM records (even for water); the PDB reading and writing routines in CHARMM could use an overhaul.
_________________________
Rick Venable
computational chemist


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