Hi,
Please, find bellow the result of running mm_pbsa_statistics.pl:
=>> 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. snaps_com.all.out: -
2. snaps_rec.all.out: -
3. snaps_lig.all.out: -
=>> Reading files
Reading snaps_com.all.out
WARNING: Missing SURF for MS in 0 -> Taken from -1
WARNING: Missing SURF for MS in 11 -> Taken from 10
WARNING: Missing SURF for MS in 18 -> Taken from 17
WARNING: Missing SURF for MS in 56 -> Taken from 55
WARNING: Missing SURF for MS in 69 -> Taken from 68
WARNING: Missing SURF for MS in 102 -> Taken from 101
WARNING: Missing SURF for MS in 104 -> Taken from 103
WARNING: Missing SURF for MS in 112 -> Taken from 111
WARNING: Missing SURF for MS in 154 -> Taken from 153
Reading snaps_rec.all.out
Checking CALC
WARNING: Missing SURF for MS in 0 -> Taken from -1
WARNING: Missing SURF for MS in 112 -> Taken from 111
WARNING: Missing SURF for MS in 145 -> Taken from 144
WARNING: Missing SURF for MS in 154 -> Taken from 153
WARNING: Missing SURF for MS in 161 -> Taken from 160
Reading snaps_lig.all.out
Checking CALC
=>> Treat special parameters
Use of uninitialized value in multiplication (*) at /data/ortizg/software/Linux/amber8/src/mm_pbsa/mm_pbsa_statistics.pm line 1368.
Use of uninitialized value in multiplication (*) at /data/ortizg/software/Linux/amber8/src/mm_pbsa/mm_pbsa_statistics.pm line 1368.
=>> 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 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
=>> Calc delta from raw data
No data for 0+0 MS SURF 0
I know that warning are because of missing MS values, but, what about
No data for 0+0 MS SURF 0?
Any hint will be valuable?
Best regards.
Antonio
--
Antonio Morreale
Unidad de Bioinformática
Centro de Biologia Molecular "Severo Ochoa"
Universidad Autonoma de Madrid
Cantoblanco, 28049 Madrid (Spain)
Phone: (34) 91-497-2377
Fax: (34) 91-397-4799
e-mail: amorreale.cbm.uam.es
web: http://ub.cbm.uam.es/
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Received on Wed Jan 17 2007 - 06:08:17 PST
