Hi:
I try to decompose the interacation energy between solute and solvent. I get
some trouble. This is what I did:
=>> Init data
Presuming executables of amber suite to be in /usr/local/amber7/exe
=>> Reading input parameters
Found PREFIX => snapshot
Found PATH => ./
Found COMPLEX => 1
Found RECEPTOR => 1
Found LIGAND => 1
Found COMPT => ./dhnp.prmtop
Found RECPT => ./dhnp-wat.prmtop
Found LIGPT => ./dhnp-now.prmtop
Found GC => 0
Found AS => 0
Found DC => 1
Found MM => 1
Found GB => 0
Found PB => 0
Found MS => 0
Found NM => 0
Found DCTYPE => 2
Found COMREC => 2-1218
Found COMLIG => 1-1
Found COMPRI => 1-1218
Found RECRES => 1-1217
Found RECPRI => 1-1217
Found RECMAP => 2-1218
Found LIGRES => 1-1
Found LIGPRI => 1-1
Found LIGMAP => 1-1
Found DELPHI => /home/gohlke/src/delphi.98/exe.R10000/delphi
=>> Checking sanity
Checking GENERAL
Checking DC
Checking MM
=>> Creating input
Sander input
=>> Calculating energy / entropy contributions
=>> Doing statistics
=>> Values of global variables
TEMP = 300
R = 8.314
gammaP = 0.00542
betaP = 0.92
gammaG = 0.0072
betaG = 0
=>> Reading input
=>> Reordering files
Final order:
1. snapshot_com.all.out: 1 - 1218
2. snapshot_rec.all.out: 2 - 1218
3. snapshot_lig.all.out: 1 - 1
=>> Reading files
Reading snapshot_com.all.out
Reading snapshot_rec.all.out
Reading snapshot_lig.all.out
=>> Treat special parameters
=>> Calc missing parameters
Processing MM BGAS
Doing 1 MM BINT
Can't use an undefined value as an ARRAY reference at
/usr/local/amber7/src/mm_pbsa/mm_pbsa_statistics.pm line 1323.
Please help!
Lishan
Received on Mon Mar 10 2003 - 16:53:01 PST
