dear amber users,
I'm performing mm_pbsa simulation.
I have generated the snapshots sucessfully. When I calculate the binding energy, I get three all.out files for ligand,receptor and the complex properly. However there is no statistics.out file.
The log file shows the following message:
"No values for PB_PBSOL existing -> Skipping......."
and it stops at "cacl delta"
Following information is displayed on the screen:
"make_cones() MAXTOR_PROBE exceeded
make_cones() MAXTOR_PROBE exceeded
make_cones() MAXTOR_PROBE exceeded
Use of uninitialized value at /userdata/cluo/amber7/amber7/src/mm_pbsa/mm_pbsa_statistics.pm line 1203.
Use of uninitialized value at /userdata/cluo/amber7/amber7/src/mm_pbsa/mm_pbsa_statistics.pm line 1203.
No data for 0+0 MS SURF 0 "
According to Holger's suggestion,I Comment the lines
"unlink $sanout", "unlink $delphiout", "unlink $mol"
Here is the information in mm106_rec.mslog.99:
2043 atoms read
WARNING: 4 cusps intersection: not trimmed yet
WARNING: 3 cusps intersection: not trimmed yet
surface area = 7013.008
Any suggestions?
Thank you in advance.
best regards
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Received on Thu Feb 19 2004 - 03:53:00 PST
