Hi everyone!!
I made an optimization in vacuum using SANDER.So, I obtained many files. One of
them is the .rst file. I converted that .rst file into .pdb file using the
ptraj program. After that, I want to load the .pdb file using xleap. I don't
know why but xleap generate other new atoms.
In xleap, I write the next lines:
loadoff unit_name library.lib
unit_name = loadpdb pdb_file.pdb
and the program write the follow lines:
Loading PDB file: ./file.pdb
Unknown residue: HHH number: 0 type: Terminal/last
...relaxing end constraints to try for a dbase match
-no luck
Unknown residue: HHH number: 1 type: Terminal/last
...relaxing end constraints to try for a dbase match
-no luck
Unknown residue: HHH number: 2 type: Terminal/beginning
...relaxing end constraints to try for a dbase match
-no luck
Unknown residue: HHH number: 3 type: Nonterminal
Unknown residue: HHH number: 4 type: Terminal/last
...relaxing end constraints to try for a dbase match
-no luck
Unknown residue: HHH number: 5 type: Terminal/last
...relaxing end constraints to try for a dbase match
-no luck
Unknown residue: HHH number: 6 type: Terminal/last
...relaxing end constraints to try for a dbase match
-no luck
and then,
Creating new UNIT for residue: HHH sequence: 1
....
Creating new UNIT for residue: HHH sequence: 2
....
Creating new UNIT for residue: HHH sequence: 3
....
Creating new UNIT for residue: HHH sequence: 4
....
Creating new UNIT for residue: HHH sequence: 5
....
Creating new UNIT for residue: HHH sequence: 6
....
How can I resolve this problem?
Best regards,
Xavi Perez
Chemoinformatic
Universitat Autonoma de Barcelona
Barcelona, Spain.
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Received on Mon Mar 01 2004 - 22:53:00 PST
