Hi Amber users,
My MM_PBSA calculation crash with (knowing that I have already done a lot of calculations with the same mmpbsa-input for similar complexes):
=>> Values of parameters
TEMP = 300
R = 8.314
gammaP = 0.0072
betaP = 0.00
gammaG = 0.0072
betaG = 0.00
=>> Treat special parameters
=>> Calc missing parameters
Processing MM GAS
Doing 1 MM ELE
No values for MM_ELE existing -> Skipping
Processing MM INT
Doing 1 MM BOND
Doing 1 MM ANGLE
Doing 1 MM DIHED
Doing 1 MM BOND
Doing 1 MM ANGLE
Doing 1 MM DIHED
Doing 1 MM BOND
Doing 1 MM ANGLE
Doing 1 MM DIHED
Processing MM ELE
Doing 1 MM ELENB
Doing 1 MM ELE14
Doing 1 MM ELENB
Doing 1 MM ELE14
Doing 1 MM ELENB
Doing 1 MM ELE14
Processing MM VDW
Doing 1 MM VDWNB
Doing 1 MM VDW14
Doing 1 MM VDWNB
Doing 1 MM VDW14
Doing 1 MM VDWNB
Doing 1 MM VDW14
Processing GB GBTOT
Doing 1 GB GBSOL
No values for GB_GBSOL existing -> Skipping
Processing GB GBELE
Doing 1 GB GB
Doing 1 MM ELE
Doing 1 GB GB
Doing 1 MM ELE
Doing 1 GB GB
Doing 1 MM ELE
Processing GB GBSOL
Doing 1 GB GB
Doing 1 GB GBSUR
Doing 1 GB GB
Doing 1 GB GBSUR
Doing 1 GB GB
Doing 1 GB GBSUR
Processing PB PBSOL
Doing 1 PB PBCAL
Doing 1 PB PBSUR
Doing 1 PB PBDIS
Doing 1 PB PBCAL
Doing 1 PB PBSUR
Doing 1 PB PBDIS
Doing 1 PB PBCAL
Doing 1 PB PBSUR
Doing 1 PB PBDIS
Processing PB PBELE
Doing 1 PB PBCAL
Doing 1 MM ELE
Doing 1 PB PBCAL
Doing 1 MM ELE
Doing 1 PB PBCAL
Doing 1 MM ELE
Processing PB PBTOT
Doing 1 PB PBSOL
Doing 1 MM GAS
No values for MM_GAS existing -> Skipping
Processing MM GAS
Doing 1 MM ELE
Doing 1 MM VDW
Doing 1 MM INT
Doing 1 MM ELE
Doing 1 MM VDW
Doing 1 MM INT
Doing 1 MM ELE
Doing 1 MM VDW
Doing 1 MM INT
Processing GB GBTOT
Doing 1 GB GBSOL
Doing 1 MM GAS
Doing 1 GB GBSOL
Doing 1 MM GAS
Doing 1 GB GBSOL
Doing 1 MM GAS
Processing PB PBTOT
Doing 1 PB PBSOL
Doing 1 MM GAS
Doing 1 PB PBSOL
Doing 1 MM GAS
Doing 1 PB PBSOL
Doing 1 MM GAS
=>> Calc delta from raw data
/usr/spool/PBS/mom_priv/jobs/12908627.master0.alineos.net.SC: line 4: PBS: command not found
Use of uninitialized value in multiplication (*) at /home/AMBER-10/src/mm_pbsa/mm_pbsa_statistics.pm line 1418.
Use of uninitialized value in multiplication (*) at /home/AMBER-10/src/mm_pbsa/mm_pbsa_statistics.pm line 1418.
Use of uninitialized value in multiplication (*) at /home/AMBER-10/src/mm_pbsa/mm_pbsa_statistics.pm line 1418.
Use of uninitialized value in multiplication (*) at /home/AMBER-10/src/mm_pbsa/mm_pbsa_statistics.pm line 1391.
Use of uninitialized value in multiplication (*) at /home/AMBER-10/src/mm_pbsa/mm_pbsa_statistics.pm line 1391.
Use of uninitialized value in multiplication (*) at /home/AMBER-10/src/mm_pbsa/mm_pbsa_statistics.pm line 1391.
Use of uninitialized value in multiplication (*) at /home/AMBER-10/src/mm_pbsa/mm_pbsa_statistics.pm line 1373.
Use of uninitialized value in multiplication (*) at /home/AMBER-10/src/mm_pbsa/mm_pbsa_statistics.pm line 1373.
Use of uninitialized value in multiplication (*) at /home/AMBER-10/src/mm_pbsa/mm_pbsa_statistics.pm line 1373.
Use of uninitialized value in multiplication (*) at /home/AMBER-10/src/mm_pbsa/mm_pbsa_statistics.pm line 1442.
Use of uninitialized value in multiplication (*) at /home/AMBER-10/src/mm_pbsa/mm_pbsa_statistics.pm line 1442.
Use of uninitialized value in multiplication (*) at /home/AMBER-10/src/mm_pbsa/mm_pbsa_statistics.pm line 1442.
Use of uninitialized value in multiplication (*) at /home/AMBER-10/src/mm_pbsa/mm_pbsa_statistics.pm line 1442.
Use of uninitialized value in multiplication (*) at /home/AMBER-10/src/mm_pbsa/mm_pbsa_statistics.pm line 1442.
Use of uninitialized value in multiplication (*) at /home/AMBER-10/src/mm_pbsa/mm_pbsa_statistics.pm line 1442.
Use of uninitialized value in multiplication (*) at /home/AMBER-10/src/mm_pbsa/mm_pbsa_statistics.pm line 1442.
Use of uninitialized value in multiplication (*) at /home/AMBER-10/src/mm_pbsa/mm_pbsa_statistics.pm line 1442.
Use of uninitialized value in multiplication (*) at /home/AMBER-10/src/mm_pbsa/mm_pbsa_statistics.pm line 1442.
Use of uninitialized value in multiplication (*) at /home/AMBER-10/src/mm_pbsa/mm_pbsa_statistics.pm line 1442.
Use of uninitialized value in multiplication (*) at /home/AMBER-10/src/mm_pbsa/mm_pbsa_statistics.pm line 1442.
Use of uninitialized value in multiplication (*) at /home/AMBER-10/src/mm_pbsa/mm_pbsa_statistics.pm line 1442.
Use of uninitialized value in multiplication (*) at /home/AMBER-10/src/mm_pbsa/mm_pbsa_statistics.pm line 1537.
Use of uninitialized value in multiplication (*) at /home/AMBER-10/src/mm_pbsa/mm_pbsa_statistics.pm line 1537.
Use of uninitialized value in multiplication (*) at /home/AMBER-10/src/mm_pbsa/mm_pbsa_statistics.pm line 1537.
Use of uninitialized value in multiplication (*) at /home/AMBER-10/src/mm_pbsa/mm_pbsa_statistics.pm line 1537.
Use of uninitialized value in multiplication (*) at /home/AMBER-10/src/mm_pbsa/mm_pbsa_statistics.pm line 1537.
Use of uninitialized value in multiplication (*) at /home/AMBER-10/src/mm_pbsa/mm_pbsa_statistics.pm line 1537.
Use of uninitialized value in multiplication (*) at /home/AMBER-10/src/mm_pbsa/mm_pbsa_statistics.pm line 1537.
Use of uninitialized value in multiplication (*) at /home/AMBER-10/src/mm_pbsa/mm_pbsa_statistics.pm line 1537.
Use of uninitialized value in multiplication (*) at /home/AMBER-10/src/mm_pbsa/mm_pbsa_statistics.pm line 1537.
Use of uninitialized value in multiplication (*) at /home/AMBER-10/src/mm_pbsa/mm_pbsa_statistics.pm line 1537.
Use of uninitialized value in multiplication (*) at /home/AMBER-10/src/mm_pbsa/mm_pbsa_statistics.pm line 1537.
Use of uninitialized value in multiplication (*) at /home/AMBER-10/src/mm_pbsa/mm_pbsa_statistics.pm line 1537.
Use of uninitialized value in multiplication (*) at /home/AMBER-10/src/mm_pbsa/mm_pbsa_statistics.pm line 1537.
Use of uninitialized value in multiplication (*) at /home/AMBER-10/src/mm_pbsa/mm_pbsa_statistics.pm line 1537.
Use of uninitialized value in multiplication (*) at /home/AMBER-10/src/mm_pbsa/mm_pbsa_statistics.pm line 1537.
Use of uninitialized value in multiplication (*) at /home/AMBER-10/src/mm_pbsa/mm_pbsa_statistics.pm line 1537.
Use of uninitialized value in multiplication (*) at /home/AMBER-10/src/mm_pbsa/mm_pbsa_statistics.pm line 1537.
Use of uninitialized value in multiplication (*) at /home/AMBER-10/src/mm_pbsa/mm_pbsa_statistics.pm line 1537.
Use of uninitialized value in multiplication (*) at /home/AMBER-10/src/mm_pbsa/mm_pbsa_statistics.pm line 1537.
Use of uninitialized value in multiplication (*) at /home/AMBER-10/src/mm_pbsa/mm_pbsa_statistics.pm line 1537.
Use of uninitialized value in multiplication (*) at /home/AMBER-10/src/mm_pbsa/mm_pbsa_statistics.pm line 1537.
Use of uninitialized value in multiplication (*) at /home/AMBER-10/src/mm_pbsa/mm_pbsa_statistics.pm line 1537.
Use of uninitialized value in multiplication (*) at /home/AMBER-10/src/mm_pbsa/mm_pbsa_statistics.pm line 1537.
Use of uninitialized value in multiplication (*) at /home/AMBER-10/src/mm_pbsa/mm_pbsa_statistics.pm line 1537.
Use of uninitialized value in multiplication (*) at /home/AMBER-10/src/mm_pbsa/mm_pbsa_statistics.pm line 1537.
Use of uninitialized value in multiplication (*) at /home/AMBER-10/src/mm_pbsa/mm_pbsa_statistics.pm line 1537.
Use of uninitialized value in multiplication (*) at /home/AMBER-10/src/mm_pbsa/mm_pbsa_statistics.pm line 1537.
Use of uninitialized value in multiplication (*) at /home/AMBER-10/src/mm_pbsa/mm_pbsa_statistics.pm line 1537.
Use of uninitialized value in multiplication (*) at /home/AMBER-10/src/mm_pbsa/mm_pbsa_statistics.pm line 1537.
Use of uninitialized value in multiplication (*) at /home/AMBER-10/src/mm_pbsa/mm_pbsa_statistics.pm line 1537.
No data for 0+0 MM BOND 0
Thanks in advance for annu help
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Received on Thu Apr 14 2011 - 01:00:03 PDT
