I am trying to use ANAL to get energies for only a small region that is
part of my protein. It's not proving very successful. My input file
gets read ok--at least the first part--but then I get a error reading the
.crd file from sander:
forrtl: severe (39): error during read, unit 21, file
/home/ri/ekwhite/tracks/ptg.crd
This is the input file:
ANAL
2 0 0 0 135 1
0 0.0 0.0 0.0 0.0
1 0 1 0 50 0
15. 2.0 1.2 4.0
1 20.0 20.0 20.0 20.0 20.0 20.0 20.0 20.0 20.0
ENERGY
Receptor+Ligand
RES -1 56
END
END
STOP
Is there anything I need to tell sander (like, for example, group info) if
I want anal to read it later? All my .crd files give me the same
error. It's hard to find full documentation on this feature in the
manuals, and any pointers to useful info would be very helpful. Thanks--
Elizabeth White
Received on Mon Oct 15 2001 - 10:45:18 PDT
