!IV.6. Torsion angle sampling
!This input show how to sample torsional degrees of freedom for molecules
!considered 'solute' by the program.
FILE aa3
TITL Three amino acids in vacuum
TITL Solute molecules move, swap and torsions
HRDW VC32 ! 32-bit vector
SVVC SPCC 12.00 ! Solvent cutoff
SUVC MIGC 0.0 ! MI on the solute
SUUC MIMC ! Molec-based MI for intrasolute
PBCN HEXG 99.00 99.00 99.00 !hexagonal PBC
TEMP 998
NSLV 0 ! Only solute
STEP 0.00 00.0 0.55 40.0 10
SVPT TIP3 TIP3 ! Solvent-solvent pot: CHARMM
SUPT CHRM
SLTA SMPL MMC READ 34
NH1 1.24900 2.31500 -0.79400 -0.47000 1 ILE N
CT1 1.55500 3.73000 -0.91700 0.07000 1 ILE CA
C 1.31700 4.34000 0.45300 0.51000 1 ILE C
O 2.09800 5.17100 0.91200 -0.51000 1 ILE O
CT1 0.73100 4.43400 -2.05000 -0.09000 1 ILE CB
H 0.48500 2.01200 -1.35900 0.31000 1 ILE HN
HB 2.61200 3.83400 -1.12700 0.09000 1 ILE HA
HA -0.33600 4.20200 -1.80500 0.09000 1 ILE HB
NH1 1.49900 2.78700 3.28800 -0.47000 2 LEU N
CT1 2.55800 2.23900 4.11700 0.07000 2 LEU CA
C 3.78000 3.10300 3.86100 0.51000 2 LEU C
O 4.51100 3.44400 4.79000 -0.51000 2 LEU O
CT2 2.81700 0.74400 3.78200 -0.18000 2 LEU CB
CT1 3.92200 0.01400 4.58300 -0.09000 2 LEU CG
CT3 4.04200 -1.44600 4.12400 -0.27000 2 LEU CD1
CT3 3.68900 0.07700 6.10000 -0.27000 2 LEU CD2
H 1.16000 2.16100 2.58800 0.31000 2 LEU HN
HB 2.28700 2.35700 5.15800 0.09000 2 LEU HA
HA 1.86200 0.19700 3.95500 0.09000 2 LEU HB1
HA 3.03300 0.64900 2.69400 0.09000 2 LEU HB2
HA 4.90300 0.49900 4.36300 0.09000 2 LEU HG
HA 4.86700 -1.95800 4.66500 0.09000 2 LEU HD11
HA 3.09800 -1.99800 4.32300 0.09000 2 LEU HD12
HA 4.25600 -1.49900 3.03500 0.09000 2 LEU HD13
HA 4.49200 -0.47200 6.63700 0.09000 2 LEU HD21
HA 3.69100 1.12200 6.47100 0.09000 2 LEU HD22
HA 2.71400 -0.38500 6.36400 0.09000 2 LEU HD23
NH1 3.65600 6.57500 5.52300 -0.47000 3 GLY N
CT2 3.90500 6.38700 6.93600 -0.02000 3 GLY CA
C 5.38300 6.32500 7.16600 0.51000 3 GLY C
O 5.89600 6.89700 8.12500 -0.51000 3 GLY O
H 3.16200 5.83500 5.07000 0.31000 3 GLY HN
HB 3.47900 5.44100 7.23900 0.09000 3 GLY HA1
HB 3.51900 7.24100 7.47600 0.09000 3 GLY HA2
PRMF CHRM par_all22_prot_na.inp
!Torsion pot param file
PARD UNIF RAND 1.0 0.5 30.0 1.0 0.5 30.0 ~
1.0 0.5 30.0 1.0 34 ! Note the continuation character ~
PART UNIF RAND RAND 1.0
!Torsion strategy and frequency
TORD INPT 7 !Definiton of active torsions
5 2 180.0 30.0 1
2 3 180.0 30.0 1
10 9 180.0 30.0 2
10 11 180.0 30.0 2
14 15 180.0 30.0 3
13 14 180.0 30.0 4
14 16 180.0 30.0 4
CNFG RANC ASCI
SWAP 0.2 !Specify swapping frequency
RUNS 100000 100 50000 10000 5000
STOP SLFT
!Files needed for run:
! * aa3.crd: initial configuration.
!Files created by the run:
! * aa3.ckp: checkpoint file after the run;
! * aa3.crd: initial configuration.
! * aa3.2.crd: final configuration after the run.