* CLPERT.INP * author: jay banks 2 may 94, from Ryszard Czerminski (December 11, 1991) * purpose: to test PERT command (slow growth method) * problem: calculates free energy perturbation for migrating -Cl atom * in chloromethane (CH3-Cl -> Cl-CH3) * external files: none * stream datadir.def bomlev 5 stream @0mmff_setup.str read merck card unit 5 * CLPERT.INP MOL CLMETH O E = 0.0000 G = 0.00E+00 MMFF 5 4 0.0000 0.0000 0.0000 6 10 0 1 C 1 CLM -0.2000 CLMT -0.3800 0.5200 -0.8800 1 3 0 2 HA 1 CLM 0.2000 CLMT -0.3800 0.5200 0.8800 1 3 0 3 HB 1 CLM 0.2000 CLMT 1.7800 0.0000 0.0000 17 93 0 4 CL1 1 CLM -0.4000 CLMT -0.3300 -1.0400 0.0000 1 3 0 5 H1 1 CLM 0.2000 CLMT 1 2 1 1 3 1 1 4 1 1 5 1 END generate CLMT setup warn first none last none mmff write merck unit 6 * test mol * print psf update inbfrq 10000 ihbfrq 0 cdie cutnb 999. mini sd nstep 100 nprint 10 tolg 1. mini nrap nstep 100 nprint 100 step 0.1 tolg 0.0000001 tols 0.0000001 coor orie mass write coor card unit 6 vibran diag thermo temp 300.0 mode 7 thru 21 end pert read merck card unit 5 * CLPERT.INP MOL CLMETH O E = 0.0000 G = 0.00E+00 MMFF 5 4 0.0000 0.0000 0.0000 6 10 0 1 C 1 CLM -0.2000 CLMT -0.3800 0.5200 -0.8800 1 3 0 2 HA 1 CLM 0.2000 CLMT -0.3800 0.5200 0.8800 1 3 0 3 HB 1 CLM 0.2000 CLMT 1.7800 0.0000 0.0000 1 3 0 4 CL1 1 CLM 0.2000 CLMT -0.3300 -1.0400 0.0000 17 93 0 5 H1 1 CLM -0.4000 CLMT 1 2 1 1 3 1 1 4 1 1 5 1 END generate CLMT setup warn first none last none mmff print psf set 1 31459 bomlev 0 !open read card unit 88 name slow15.punit dyna verlet leap strt nstep 15000 timestep 0.001 - iprfrq 1000 ihtfrq 0 ieqfrq 500 ntrfrq 0 - iuncrd -31 iseed @1 - nprint 1000 nsavc 0 nsavv 0 - firstt 300.0 finalt 300.0 teminc 30.0 - iasors 0 iasvel 1 iscvel 0 ichecw 0 twindh 5.0 twindl -5.0 - punit 5 wmin 1.0 * punit file for slow growth test cases * LSTART 0.00000 LSTOP 0.01000 PSTART 3400 PSTOP 3600 PSLOW LSTART 0.01000 LSTOP 0.02000 PSTART 3600 PSTOP 3800 PSLOW LSTART 0.02000 LSTOP 0.04000 PSTART 3800 PSTOP 4000 PSLOW LSTART 0.04000 LSTOP 0.06000 PSTART 4000 PSTOP 4200 PSLOW LSTART 0.06000 LSTOP 0.08000 PSTART 4200 PSTOP 4400 PSLOW LSTART 0.08000 LSTOP 0.10000 PSTART 4400 PSTOP 4600 PSLOW LSTART 0.10000 LSTOP 0.12000 PSTART 4600 PSTOP 4800 PSLOW LSTART 0.12000 LSTOP 0.14000 PSTART 4800 PSTOP 5000 PSLOW LSTART 0.14000 LSTOP 0.16000 PSTART 5000 PSTOP 5200 PSLOW LSTART 0.16000 LSTOP 0.18000 PSTART 5200 PSTOP 5400 PSLOW LSTART 0.18000 LSTOP 0.20000 PSTART 5400 PSTOP 5600 PSLOW LSTART 0.20000 LSTOP 0.22000 PSTART 5600 PSTOP 5800 PSLOW LSTART 0.22000 LSTOP 0.24000 PSTART 5800 PSTOP 6000 PSLOW LSTART 0.24000 LSTOP 0.26000 PSTART 6000 PSTOP 6200 PSLOW LSTART 0.26000 LSTOP 0.28000 PSTART 6200 PSTOP 6400 PSLOW LSTART 0.28000 LSTOP 0.30000 PSTART 6400 PSTOP 6600 PSLOW LSTART 0.30000 LSTOP 0.32000 PSTART 6600 PSTOP 6800 PSLOW LSTART 0.32000 LSTOP 0.34000 PSTART 6800 PSTOP 7000 PSLOW LSTART 0.34000 LSTOP 0.36000 PSTART 7000 PSTOP 7200 PSLOW LSTART 0.36000 LSTOP 0.38000 PSTART 7200 PSTOP 7400 PSLOW LSTART 0.38000 LSTOP 0.40000 PSTART 7400 PSTOP 7600 PSLOW LSTART 0.40000 LSTOP 0.42000 PSTART 7600 PSTOP 7800 PSLOW LSTART 0.42000 LSTOP 0.44000 PSTART 7800 PSTOP 8000 PSLOW LSTART 0.44000 LSTOP 0.46000 PSTART 8000 PSTOP 8200 PSLOW LSTART 0.46000 LSTOP 0.48000 PSTART 8200 PSTOP 8400 PSLOW LSTART 0.48000 LSTOP 0.50000 PSTART 8400 PSTOP 8600 PSLOW LSTART 0.50000 LSTOP 0.52000 PSTART 8600 PSTOP 8800 PSLOW LSTART 0.52000 LSTOP 0.54000 PSTART 8800 PSTOP 9000 PSLOW LSTART 0.54000 LSTOP 0.56000 PSTART 9000 PSTOP 9200 PSLOW LSTART 0.56000 LSTOP 0.58000 PSTART 9200 PSTOP 9400 PSLOW LSTART 0.58000 LSTOP 0.60000 PSTART 9400 PSTOP 9600 PSLOW LSTART 0.60000 LSTOP 0.62000 PSTART 9600 PSTOP 9800 PSLOW LSTART 0.62000 LSTOP 0.64000 PSTART 9800 PSTOP 10000 PSLOW LSTART 0.64000 LSTOP 0.66000 PSTART 10000 PSTOP 10200 PSLOW LSTART 0.66000 LSTOP 0.68000 PSTART 10200 PSTOP 10400 PSLOW LSTART 0.68000 LSTOP 0.70000 PSTART 10400 PSTOP 10600 PSLOW LSTART 0.70000 LSTOP 0.72000 PSTART 10600 PSTOP 10800 PSLOW LSTART 0.72000 LSTOP 0.74000 PSTART 10800 PSTOP 11000 PSLOW LSTART 0.74000 LSTOP 0.76000 PSTART 11000 PSTOP 11200 PSLOW LSTART 0.76000 LSTOP 0.78000 PSTART 11200 PSTOP 11400 PSLOW LSTART 0.78000 LSTOP 0.80000 PSTART 11400 PSTOP 11600 PSLOW LSTART 0.80000 LSTOP 0.82000 PSTART 11600 PSTOP 11800 PSLOW LSTART 0.82000 LSTOP 0.84000 PSTART 11800 PSTOP 12000 PSLOW LSTART 0.84000 LSTOP 0.86000 PSTART 12000 PSTOP 12200 PSLOW LSTART 0.86000 LSTOP 0.88000 PSTART 12200 PSTOP 12400 PSLOW LSTART 0.88000 LSTOP 0.90000 PSTART 12400 PSTOP 12600 PSLOW LSTART 0.90000 LSTOP 0.92000 PSTART 12600 PSTOP 12800 PSLOW LSTART 0.92000 LSTOP 0.94000 PSTART 12800 PSTOP 13000 PSLOW LSTART 0.94000 LSTOP 0.96000 PSTART 13000 PSTOP 13200 PSLOW LSTART 0.96000 LSTOP 0.97000 PSTART 13200 PSTOP 13400 PSLOW LSTART 0.97000 LSTOP 0.98000 PSTART 13400 PSTOP 13600 PSLOW LSTART 0.98000 LSTOP 0.98500 PSTART 13600 PSTOP 13800 PSLOW LSTART 0.98500 LSTOP 0.99000 PSTART 13800 PSTOP 14000 PSLOW LSTART 0.99000 LSTOP 0.99100 PSTART 14000 PSTOP 14100 PSLOW LSTART 0.99100 LSTOP 0.99200 PSTART 14100 PSTOP 14200 PSLOW LSTART 0.99200 LSTOP 0.99300 PSTART 14200 PSTOP 14300 PSLOW LSTART 0.99300 LSTOP 0.99400 PSTART 14300 PSTOP 14400 PSLOW LSTART 0.99400 LSTOP 0.99500 PSTART 14400 PSTOP 14500 PSLOW LSTART 0.99500 LSTOP 0.99600 PSTART 14500 PSTOP 14600 PSLOW LSTART 0.99600 LSTOP 0.99700 PSTART 14600 PSTOP 14700 PSLOW LSTART 0.99700 LSTOP 0.99800 PSTART 14700 PSTOP 14800 PSLOW LSTART 0.99800 LSTOP 0.99900 PSTART 14800 PSTOP 14900 PSLOW LSTART 0.99900 LSTOP 0.99950 PSTART 14900 PSTOP 14950 PSLOW LSTART 0.99950 LSTOP 1.00000 PSTART 14950 PSTOP 15000 PSLOW bomlev 5 print energy pert off mini sd nstep 100 nprint 20 tolg 0.5 mini nrap nstep 100 nprint 100 step 0.1 tolg 0.0000001 tols 0.0000001 coor orie mass vibran diag thermo temp 300.0 mode 7 thru 24 end ic fill ic print write coor card unit 6 format (F9.5) write title unit 6 * final chloromethane structure ENERGY=?ener * BOND=?BOND * ANGL=?ANGL * DIHE=?DIHE * ELEC=?ELEC * VDW =?VDW * print coor ! results for future reference (Sep 23, 1992, RCZ) ! SGI : IRIX 4.0.5D 08061552 IP20 50 MHZ IP20 Processor ! IBMRIOS : AIX Version 3.2.2 FORTRAN 2.2.100.16 ! HP700 : HP-UX !SGI > PERTURBATION> Slow growth result, EPRTOT= -0.473191 !IBMRIOS> PERTURBATION> Slow growth result, EPRTOT= -.084432 !HP700> PERTURBATION> Slow growth result, EPRTOT= -.188384 stop