AMBER Archive (2009)

Subject: Re: [AMBER] AmberTools 1.2 Installation on Ubuntu 9.10 Karmic Koala

From: Wallace Kunin (kunin_at_marshall.edu)
Date: Wed Nov 11 2009 - 16:04:28 CST

This is antechamber.out:

Total number of electrons: 58; net charge: 0
>
> Running: /home/kunin/amber10/bin/mopac.sh
> ln: creating hard link `FOR005': File exists
> /home/kunin/amber10/bin/mopac.sh: 12: Syntax error: Bad fd number
> Error: cannot run "/home/kunin/amber10/bin/mopac.sh" of bcc() in charge.c
> properly, exit
>

This is FOR005:

AM1 ANALYT MMOK GEO-OK PRECISE CHARGE=0
> created by wmopcrt() for mopac
>
> C -1.9590 1 0.1020 1 0.7950 1
> C -1.2490 1 0.6020 1 -0.3030 1
> C -2.0710 1 0.8650 1 1.9630 1
> C -0.6460 1 1.8630 1 -0.2340 1
> C -1.4720 1 2.1290 1 2.0310 1
> C -0.7590 1 2.6270 1 0.9340 1
> H -1.5580 1 2.7190 1 2.9310 1
> S -2.7820 1 0.3650 1 3.0600 1
> H -3.5410 1 0.9790 1 3.2740 1
> H -0.7870 1 -0.0430 1 -0.9380 1
> H 0.3730 1 2.0450 1 -0.7840 1
> H -0.0920 1 3.5780 1 0.7810 1
> H -2.3790 1 -0.9160 1 0.9010 1
>

I have no mopac.out in the $AMBEHROME/test/antechamber/tp directory. This
is mopac.out.save:

 *******************************************************************************
> ** FRANK J. SEILER RES. LAB., U.S. AIR FORCE ACADEMY, COLO. SPGS., CO.
> 80840 **
>
> *******************************************************************************
>
> AM1 CALCULATION RESULTS
>
>
>
> *******************************************************************************
> * MOPAC: VERSION 6.00
> CALC'D.
> * GEO-OK - OVERRIDE INTERATOMIC DISTANCE CHECK
> * MMOK - APPLY MM CORRECTION TO CONH BARRIER
> * ANALYT - USE ANALYTIC DERIVATIVES
> *
> *
> *
> * CHARGE ON SYSTEM = 0
> *
> *
> *
> * T= - A TIME OF 3600.0 SECONDS REQUESTED
> * DUMP=N - RESTART FILE WRITTEN EVERY 3600.0 SECONDS
> * AM1 - THE AM1 HAMILTONIAN TO BE USED
> * PRECISE - CRITERIA TO BE INCREASED BY 100 TIMES
>
> ***********************************************************************100BY100
> AM1 ANALYT MMOK GEO-OK PRECISE CHARGE=0
> created by wmopcrt() for mopac
>
>
> ATOM CHEMICAL BOND LENGTH BOND ANGLE TWIST ANGLE
> NUMBER SYMBOL (ANGSTROMS) (DEGREES) (DEGREES)
> (I) NA:I NB:NA:I NC:NB:NA:I NA
> NB NC
>
> 1 C
> 2 C 1.39989 * 1
> 3 C 1.39962 * 120.02782 * 1 2
> 4 C 1.39946 * 120.11216 * 0.22108 * 2
> 1 3
> 5 C 1.40040 * 119.89048 * 0.00000 * 3
> 1 2
> 6 C 1.39992 * 120.05865 * -0.18829 * 5
> 3 1
> 7 H 1.07958 * 119.97913 * 179.96264 * 5
> 3 1
> 8 S 1.39962 * 119.99869 * 179.94373 * 3
> 1 2
> 9 H 0.99944 * 109.52035 * -119.93296 * 8
> 3 1
> 10 H 1.01622 * 119.60329 * 150.72783 * 2
> 1 3
> 11 H 1.17217 * 119.42914 * 145.09497 * 4
> 2 1
> 12 H 1.17162 * 132.92409 * -172.73089 * 6
> 5 3
> 13 H 1.10633 * 126.60875 * -172.93726 * 1
> 2 3
>
>
> CARTESIAN COORDINATES
>
> NO. ATOM X Y Z
>
> 1 C 0.0000 0.0000 0.0000
> 2 C 1.3999 0.0000 0.0000
> 3 C -0.7004 1.2118 0.0000
> 4 C 2.1020 1.2106 0.0047
> 5 C 0.0015 2.4235 0.0000
> 6 C 1.4014 2.4230 0.0040
> 7 H -0.5373 3.3591 -0.0006
> 8 S -2.1000 1.2111 -0.0012
> 9 H -2.4335 1.6813 -0.8176
> 10 H 1.9019 -0.7707 0.4320
> 11 H 3.1152 1.2865 0.5892
> 12 H 2.1994 3.2739 0.1134
> 13 H -0.6598 -0.8813 0.1092
> H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909
> (1985)
> C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909
> (1985)
> S: (AM1): M.J.S.DEWAR, Y-C YUAN, THEOCHEM, IN
> PRESS
>
>
> RHF CALCULATION, NO. OF DOUBLY OCCUPIED LEVELS = 18
>
>
> INTERATOMIC DISTANCES
> 0
> C 1 C 2 C 3 C 4 C 5 C
> 6
>
> ------------------------------------------------------------------------------
> C 1 0.000000
> C 2 1.399894 0.000000
> C 3 1.399620 2.424791 0.000000
> C 4 2.425682 1.399461 2.802399 0.000000
> C 5 2.423550 2.798038 1.400400 2.425542 0.000000
> C 6 2.799097 2.422993 2.425867 1.400246 1.399922
> 0.000000
> H 7 3.401762 3.877619 2.153488 3.403190 1.079581
> 2.152876
> S 8 2.424195 3.703515 1.399618 4.202016 2.426239
> 3.705273
> H 9 3.068761 4.265011 1.972972 4.633416 2.673719
> 3.991485
> H 10 2.097117 1.016216 3.299837 2.036746 3.741861
> 3.260917
> H 11 3.421508 2.223622 3.861547 1.172171 3.366745
> 2.137992
> H 12 3.945689 3.371994 3.560047 2.068450 2.359343
> 1.171622
> H 13 1.106327 2.242953 2.096347 3.466173 3.372167
> 3.895923
> 0
> H 7 S 8 H 9 H 10 H 11 H
> 12
>
> ------------------------------------------------------------------------------
> H 7 0.000000
> S 8 2.656338 0.000000
> H 9 2.660451 0.999436 0.000000
> H 10 4.815807 4.486702 5.135167 0.000000
> H 11 4.240746 5.249072 5.737867 2.393545 0.000000
> H 12 2.740353 4.770036 4.986656 4.068044 2.239362
> 0.000000
> H 13 4.243596 2.542568 3.251522 2.584282 4.379526
> 5.043865
> 0
> H 13
> ------------------
> H 13 0.000000
> CYCLE: 1 TIME: 0.04 TIME LEFT: 3599.9 GRAD.: 764.818 HEAT:
> 80.79812
> CYCLE: 2 TIME: 0.04 TIME LEFT: 3599.9 GRAD.: 145.658 HEAT:
> 44.26782
> CYCLE: 3 TIME: 0.05 TIME LEFT: 3599.8 GRAD.: 149.233 HEAT:
> 38.08355
> CYCLE: 4 TIME: 0.03 TIME LEFT: 3599.8 GRAD.: 183.779 HEAT:
> 34.88734
> CYCLE: 5 TIME: 0.03 TIME LEFT: 3599.8 GRAD.: 173.298 HEAT:
> 32.39184
> CYCLE: 6 TIME: 0.02 TIME LEFT: 3599.8 GRAD.: 122.647 HEAT:
> 30.74605
> CYCLE: 7 TIME: 0.05 TIME LEFT: 3599.7 GRAD.: 49.110 HEAT:
> 28.82368
> CYCLE: 8 TIME: 0.02 TIME LEFT: 3599.7 GRAD.: 47.651 HEAT:
> 27.57849
> CYCLE: 9 TIME: 0.02 TIME LEFT: 3599.7 GRAD.: 69.685 HEAT:
> 27.00719
> CYCLE: 10 TIME: 0.02 TIME LEFT: 3599.6 GRAD.: 28.723 HEAT:
> 26.68135
> CYCLE: 11 TIME: 0.02 TIME LEFT: 3599.6 GRAD.: 16.410 HEAT:
> 26.07702
> CYCLE: 12 TIME: 0.05 TIME LEFT: 3599.6 GRAD.: 27.417 HEAT:
> 25.99498
> CYCLE: 13 TIME: 0.05 TIME LEFT: 3599.5 GRAD.: 35.170 HEAT:
> 25.98831
> CYCLE: 14 TIME: 0.03 TIME LEFT: 3599.5 GRAD.: 29.912 HEAT:
> 25.95094
> CYCLE: 15 TIME: 0.05 TIME LEFT: 3599.4 GRAD.: 25.086 HEAT:
> 25.94838
> CYCLE: 16 TIME: 0.02 TIME LEFT: 3599.4 GRAD.: 20.134 HEAT:
> 26.59378
> CYCLE: 17 TIME: 0.02 TIME LEFT: 3599.4 GRAD.: 21.010 HEAT:
> 25.94016
> CYCLE: 18 TIME: 0.02 TIME LEFT: 3599.4 GRAD.: 12.686 HEAT:
> 25.89256
> CYCLE: 19 TIME: 0.02 TIME LEFT: 3599.3 GRAD.: 10.171 HEAT:
> 25.84763
> HEAT OF FORMATION TEST SATISFIED
> HOWEVER, A COMPONENT OF GRADIENT IS LARGER THAN 0.20
>
> CYCLE: 20 TIME: 0.02 TIME LEFT: 3599.3 GRAD.: 11.541 HEAT:
> 25.84615
> CYCLE: 21 TIME: 0.02 TIME LEFT: 3599.3 GRAD.: 11.885 HEAT:
> 25.84054
> CYCLE: 22 TIME: 0.02 TIME LEFT: 3599.3 GRAD.: 9.638 HEAT:
> 25.91156
> CYCLE: 23 TIME: 0.02 TIME LEFT: 3599.3 GRAD.: 13.892 HEAT:
> 25.90275
> CYCLE: 24 TIME: 0.02 TIME LEFT: 3599.2 GRAD.: 9.735 HEAT:
> 25.81259
> CYCLE: 25 TIME: 0.03 TIME LEFT: 3599.2 GRAD.: 7.760 HEAT:
> 25.80691
> HEAT OF FORMATION TEST SATISFIED
> HOWEVER, A COMPONENT OF GRADIENT IS LARGER THAN 0.20
>
> CYCLE: 26 TIME: 0.02 TIME LEFT: 3599.2 GRAD.: 14.180 HEAT:
> 25.80854
> TEST ON X SATISFIED
> HOWEVER, A COMPONENT OF GRADIENT IS LARGER THAN 0.20
>
> CYCLE: 27 TIME: 0.05 TIME LEFT: 3599.1 GRAD.: 12.093 HEAT:
> 25.80834
> CYCLE: 28 TIME: 0.04 TIME LEFT: 3599.1 GRAD.: 16.831 HEAT:
> 26.51455
> CYCLE: 29 TIME: 0.04 TIME LEFT: 3599.1 GRAD.: 11.681 HEAT:
> 25.97852
> CYCLE: 30 TIME: 0.02 TIME LEFT: 3599.0 GRAD.: 13.509 HEAT:
> 25.83525
> CYCLE: 31 TIME: 0.03 TIME LEFT: 3599.0 GRAD.: 15.172 HEAT:
> 25.82875
> CYCLE: 32 TIME: 0.02 TIME LEFT: 3599.0 GRAD.: 19.211 HEAT:
> 25.81824
> CYCLE: 33 TIME: 0.03 TIME LEFT: 3599.0 GRAD.: 18.735 HEAT:
> 25.81237
> HEAT OF FORMATION TEST SATISFIED
> HOWEVER, A COMPONENT OF GRADIENT IS LARGER THAN 0.20
>
> CYCLE: 34 TIME: 0.05 TIME LEFT: 3598.9 GRAD.: 16.904 HEAT:
> 25.81041
> CYCLE: 35 TIME: 0.04 TIME LEFT: 3598.9 GRAD.: 5.983 HEAT:
> 25.79806
> CYCLE: 36 TIME: 0.02 TIME LEFT: 3598.8 GRAD.: 8.104 HEAT:
> 25.79548
> CYCLE: 37 TIME: 0.02 TIME LEFT: 3598.8 GRAD.: 7.677 HEAT:
> 25.78943
> HEAT OF FORMATION TEST SATISFIED
> HOWEVER, A COMPONENT OF GRADIENT IS LARGER THAN 0.20
>
> CYCLE: 38 TIME: 0.02 TIME LEFT: 3598.8 GRAD.: 6.764 HEAT:
> 25.78962
> CYCLE: 39 TIME: 0.03 TIME LEFT: 3598.8 GRAD.: 3.953 HEAT:
> 25.78183
> CYCLE: 40 TIME: 0.02 TIME LEFT: 3598.7 GRAD.: 4.130 HEAT:
> 25.77325
> CYCLE: 41 TIME: 0.02 TIME LEFT: 3598.7 GRAD.: 3.516 HEAT:
> 25.76796
> CYCLE: 42 TIME: 0.02 TIME LEFT: 3598.7 GRAD.: 3.200 HEAT:
> 25.76502
> HEAT OF FORMATION TEST SATISFIED
> HOWEVER, A COMPONENT OF GRADIENT IS LARGER THAN 0.20
>
> CYCLE: 43 TIME: 0.02 TIME LEFT: 3598.7 GRAD.: 2.985 HEAT:
> 25.76321
> HEAT OF FORMATION TEST SATISFIED
> HOWEVER, A COMPONENT OF GRADIENT IS LARGER THAN 0.20
>
> CYCLE: 44 TIME: 0.02 TIME LEFT: 3598.7 GRAD.: 3.145 HEAT:
> 25.76238
> TEST ON X SATISFIED
> HOWEVER, A COMPONENT OF GRADIENT IS LARGER THAN 0.20
>
> CYCLE: 45 TIME: 0.05 TIME LEFT: 3598.6 GRAD.: 5.357 HEAT:
> 25.76203
>
>
> HERBERTS TEST SATISFIED - GEOMETRY OPTIMIZED
>
>
> -------------------------------------------------------------------------------
> AM1 ANALYT MMOK GEO-OK PRECISE CHARGE=0
> created by wmopcrt() for mopac
>
>
>
> HERBERTS TEST WAS SATISFIED IN BFGS
> SCF FIELD WAS ACHIEVED
>
>
> AM1 CALCULATION
> VERSION 6.00
>
>
>
>
>
>
> FINAL HEAT OF FORMATION = 25.76203 KCAL
>
>
> TOTAL ENERGY = -1044.78567 EV
> ELECTRONIC ENERGY = -4208.70236 EV
> CORE-CORE REPULSION = 3163.91669 EV
>
> GRADIENT NORM = 5.35655
> IONIZATION POTENTIAL = 8.43405
> NO. OF FILLED LEVELS = 18
> MOLECULAR WEIGHT = 110.173
>
>
> SCF CALCULATIONS = 75
> COMPUTATION TIME = 1.399 SECONDS
>
>
>
> FINAL POINT AND DERIVATIVES
>
> PARAMETER ATOM TYPE VALUE GRADIENT
> 1 2 C BOND 1.390851 -0.168446
> KCAL/ANGSTROM
> 2 3 C BOND 1.401054 0.768599
> KCAL/ANGSTROM
> 3 3 C ANGLE 120.435448 4.078547
> KCAL/RADIAN
> 4 4 C BOND 1.395659 -0.827968
> KCAL/ANGSTROM
> 5 4 C ANGLE 119.999848 1.416238
> KCAL/RADIAN
> 6 4 C DIHEDRAL 0.020955 -0.147354
> KCAL/RADIAN
> 7 5 C BOND 1.398576 0.090437
> KCAL/ANGSTROM
> 8 5 C ANGLE 119.466655 2.697975
> KCAL/RADIAN
> 9 5 C DIHEDRAL -0.106678 -0.270464
> KCAL/RADIAN
> 10 6 C BOND 1.394512 -0.388200
> KCAL/ANGSTROM
> 11 6 C ANGLE 119.913535 -0.829211
> KCAL/RADIAN
> 12 6 C DIHEDRAL 360.147135 0.045847
> KCAL/RADIAN
> 13 7 H BOND 1.099642 -0.148975
> KCAL/ANGSTROM
> 14 7 H ANGLE 120.361455 0.010111
> KCAL/RADIAN
> 15 7 H DIHEDRAL 179.913600 -0.138768
> KCAL/RADIAN
> 16 8 S BOND 1.696534 -0.033882
> KCAL/ANGSTROM
> 17 8 S ANGLE 116.652987 -0.004508
> KCAL/RADIAN
> 18 8 S DIHEDRAL 180.038056 0.089590
> KCAL/RADIAN
> 19 9 H BOND 1.321621 0.015013
> KCAL/ANGSTROM
> 20 9 H ANGLE 100.024499 -0.014487
> KCAL/RADIAN
> 21 9 H DIHEDRAL 180.015929 0.001633
> KCAL/RADIAN
> 22 10 H BOND 1.100324 0.275908
> KCAL/ANGSTROM
> 23 10 H ANGLE 119.865018 -0.024151
> KCAL/RADIAN
> 24 10 H DIHEDRAL 180.009967 -0.005852
> KCAL/RADIAN
> 25 11 H BOND 1.100051 0.535439
> KCAL/ANGSTROM
> 26 11 H ANGLE 120.065829 -0.206468
> KCAL/RADIAN
> 27 11 H DIHEDRAL 179.880509 -0.125435
> KCAL/RADIAN
> 28 12 H BOND 1.100154 -0.010576
> KCAL/ANGSTROM
> 29 12 H ANGLE 119.668204 0.147048
> KCAL/RADIAN
> 30 12 H DIHEDRAL 179.839425 -0.079062
> KCAL/RADIAN
> 31 13 H BOND 1.101550 0.153800
> KCAL/ANGSTROM
> 32 13 H ANGLE 120.071170 -0.023569
> KCAL/RADIAN
> 33 13 H DIHEDRAL 179.968547 -0.000284
> KCAL/RADIAN
>
>
>
>
>
> ATOM CHEMICAL BOND LENGTH BOND ANGLE TWIST ANGLE
> NUMBER SYMBOL (ANGSTROMS) (DEGREES) (DEGREES)
> (I) NA:I NB:NA:I NC:NB:NA:I NA
> NB NC
>
> 1 C
> 2 C 1.39085 * 1
> 3 C 1.40105 * 120.43545 * 1 2
> 4 C 1.39566 * 119.99985 * 0.02095 * 2
> 1 3
> 5 C 1.39858 * 119.46666 * -0.10668 * 3
> 1 2
> 6 C 1.39451 * 119.91354 * 0.14713 * 5
> 3 1
> 7 H 1.09964 * 120.36145 * 179.91360 * 5
> 3 1
> 8 S 1.69653 * 116.65299 * -179.96194 * 3
> 1 2
> 9 H 1.32162 * 100.02450 * -179.98407 * 8
> 3 1
> 10 H 1.10032 * 119.86502 * -179.99003 * 2
> 1 3
> 11 H 1.10005 * 120.06583 * 179.88051 * 4
> 2 1
> 12 H 1.10015 * 119.66820 * 179.83942 * 6
> 5 3
> 13 H 1.10155 * 120.07117 * 179.96855 * 1
> 2 3
>
>
> INTERATOMIC DISTANCES
> 0
> C 1 C 2 C 3 C 4 C 5 C
> 6
>
> ------------------------------------------------------------------------------
> C 1 0.000000
> C 2 1.390851 0.000000
> C 3 1.401054 2.423153 0.000000
> C 4 2.413189 1.395659 2.798406 0.000000
> C 5 2.418010 2.793659 1.398576 2.420758 0.000000
> C 6 2.783235 2.413516 2.417832 1.394702 1.394512
> 0.000000
> H 7 3.419302 3.893267 2.172542 3.414246 1.099642
> 2.162072
> S 8 2.640776 3.948593 1.696534 4.492655 2.734893
> 4.011218
> H 9 3.612398 4.748102 2.324972 4.947194 2.709874
> 4.104245
> H 10 2.160860 1.100324 3.419005 2.168069 3.893978
> 3.412755
> H 11 3.410565 2.167102 3.898456 1.100051 3.417723
> 2.167469
> H 12 3.883388 3.411165 3.413543 2.164559 2.161890
> 1.100154
> H 13 1.101550 2.164086 2.167025 3.412778 3.414823
> 3.884780
> 0
> H 7 S 8 H 9 H 10 H 11 H
> 12
>
> ------------------------------------------------------------------------------
> H 7 0.000000
> S 8 2.936343 0.000000
> H 9 2.384988 1.321621 0.000000
> H 10 4.993591 4.801124 5.727025 0.000000
> H 11 4.320675 5.592453 6.021376 2.499188 0.000000
> H 12 2.484300 4.895292 4.755528 4.321891 2.496159
> 0.000000
> H 13 4.327976 2.761270 3.974808 2.490726 4.321147
> 4.984933
> 0
> H 13
> ------------------
> H 13 0.000000
>
>
> EIGENVALUES
>
> -39.40742 -31.92992 -31.63795 -23.85487 -23.55291 -19.37608 -17.51380
> -16.49351
> -15.68651 -14.52706 -14.30778 -13.98590 -12.66171 -12.14265 -11.59784
> -11.02347
> -9.86160 -8.43405 0.20932 0.39515 0.69547 1.57364 2.71047
> 3.77318
> 3.83428 4.00490 4.28058 4.39683 4.72055 4.93894 5.17800
> 5.35601
> 5.53750 5.88166
>
>
> NET ATOMIC CHARGES AND DIPOLE CONTRIBUTIONS
>
> ATOM NO. TYPE CHARGE ATOM ELECTRON DENSITY
> 1 C -0.1189 4.1189
> 2 C -0.1134 4.1134
> 3 C -0.2102 4.2102
> 4 C -0.1373 4.1373
> 5 C -0.1450 4.1450
> 6 C -0.1125 4.1125
> 7 H 0.1303 0.8697
> 8 S 0.1438 5.8562
> 9 H 0.0192 0.9808
> 10 H 0.1349 0.8651
> 11 H 0.1336 0.8664
> 12 H 0.1327 0.8673
> 13 H 0.1428 0.8572
> DIPOLE X Y Z TOTAL
> POINT-CHG. -0.260 -0.265 0.000 0.371
> HYBRID 0.962 1.253 -0.002 1.580
> SUM 0.702 0.988 -0.002 1.212
>
>
> CARTESIAN COORDINATES
>
> NO. ATOM X Y Z
>
> 1 C 0.0000 0.0000 0.0000
> 2 C 1.3909 0.0000 0.0000
> 3 C -0.7097 1.2080 0.0000
> 4 C 2.0887 1.2087 0.0004
> 5 C -0.0084 2.4180 0.0023
> 6 C 1.3861 2.4135 0.0014
> 7 H -0.5505 3.3747 0.0009
> 8 S -2.4026 1.0961 0.0010
> 9 H -2.7180 2.3795 0.0004
> 10 H 1.9388 -0.9542 -0.0002
> 11 H 3.1887 1.2099 0.0024
> 12 H 1.9338 3.3677 0.0005
> 13 H -0.5520 -0.9533 -0.0005
>
>
> ATOMIC ORBITAL ELECTRON POPULATIONS
>
> 1.21495 0.93656 0.95828 1.00914 1.21749 0.93344 0.97464
> 0.98781
> 1.20948 0.97728 0.96841 1.05509 1.21867 0.99079 0.92067
> 1.00715
> 1.21690 0.94505 0.95010 1.03298 1.21733 0.93178 0.97511
> 0.98825
> 0.86966 1.85069 0.98322 1.10275 1.91958 0.98076 0.86506
> 0.86642
> 0.86732 0.85720
>
>
>
> TOTAL CPU TIME: 1.40 SECONDS
>
> == MOPAC DONE ==
>

Bill Ross, in regards to your last comment...

> Note that csh is different from sh and bash, so scripts will have
> to be re-written if switching to bash.
>
It seems some of the scripts are written in sh and some in csh. I have
packages for both shells. I have been letting everything use its default
shell that it was written in so I do not understand what you mean.

In regards to Giorgio's post...

> I think that the problem that you have found could be due to some
> difference of the "sh" shell between ubuntu and RedHat based
> distributions: in Ubuntu /bin/sh is a link to /bin/dash while in RedHat
> is a link to /bin/bash. There are few differences between bash and dash,
> but they are enough to raise some problems.
>
> In your case antechamber call $AMBERHOME/exe/mopac.sh and is this that
> fail. One solution is to change the header of all the shell scripts in
> the $AMBERHOME/exe folder from "#!/bin/sh" to "#!/bin/bash" (with out
> quotation marks). You could type into a shell:
>
> sed -i -s 's|#!/bin/sh|#!/bin/bash|g' $AMBERHOME/exe/*
>
> This command will change all the headers and fix the problem.
>
> My best regards.
> Giorgio Maccari.
>
I would like another confirmation that this is the issue before I make such
a change. I also don't understand why the change would be made in the bin
folder which the exe folder links to rather than somewhere in the src folder
where the source code is.
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