Hi,
I'm doing a TI calculation and have encountered a few issues with setting
idecomp to 2 and the RRES and LRES cards.
input file:
Receptor
RRES 1 158 172 174 1242 1244 2539 2541 4578 4580 6117 6119 7038 7040 8001
8003 80013 8014
END
Ligand
LRES 158
END
Residues_TOprint
RES 1 158 172 174 1242 1244 2539 2541 4578 4580 6117 6119 7038 7040 8001
8003 80013 8014
END
END
################################################################################
My output files comes out as:
Receptor
RRES 1 158 172 174 1242 1244 2539 2541 4578 4580 6117 6119 7038 7040 8001
8003
END
Ligand
LRES
158
END
Residues_TOprint
RES 1 158 172 174 1242 1244 2539 2541 4578 4580 6117 6119 7038 7040 8001
8003 8
END
END
For some reason a spurious number 8 hangs on the end of the residues to
print key. Moreover, the ligand which is residue 158 does not print. The
only way I could resolve this is by deleting residue 158 from the LRES card
and putting it in with the RRES card.
Another (probably connected) question I have is regarding how decomposition
groups can be specified. From the same output file that I pulled the data
above, I also get:
LOADING THE DECOMP ATOMS AS GROUPS
----- READING GROUP 1; TITLE:
Receptor
Number of atoms in this group = 0
----- READING GROUP 1; TITLE:
Ligand
Number of atoms in this group = 0
----- READING GROUP 2; TITLE:
Residues_TOprint
GRP 2 RES 1 TO 158
GRP 2 RES 172 TO 174
GRP 2 RES 1242 TO 1244
GRP 2 RES 2539 TO 2541
GRP 2 RES 4578 TO 4580
GRP 2 RES 6117 TO 6119
GRP 2 RES 7038 TO 7040
Number of atoms in this group = 2569
----- END OF GROUP READ -----
Any information you could provide would be appreciated.
Best regards,
GT
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Received on Mon Nov 01 2010 - 13:00:04 PDT
