84 lines
1.8 KiB
Plaintext
84 lines
1.8 KiB
Plaintext
read rtf card append
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* Topology generated by ParmEd
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*
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36 1
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MASS -1 DZ 28.08000
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MASS -1 DA 2.00000
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RESI CAM 2.000000 ! CAM model
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GROUP
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ATOM D0 DZ -3.690000
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ATOM D1 DA 0.948334
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ATOM D2 DA 0.948334
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ATOM D3 DA 0.948333
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ATOM D4 DA 0.948333
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ATOM D5 DA 0.948333
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ATOM D6 DA 0.948333
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BOND D1 D3 D1 D4 D1 D5
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BOND D1 D6 D2 D3 D2 D5
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BOND D3 D5 D3 D6 D4 D5
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BOND D0 D1 D0 D2 D0 D3
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BOND D0 D4 D0 D5 D0 D6
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IC D2 D1 *D0 D3 0.9050 90.00 72.00 90.00 0.9050
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IC D2 D1 *D0 D4 0.9050 90.00 144.00 90.00 0.9050
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IC D2 D1 *D0 D5 0.9050 90.00 -144.00 90.00 0.9050
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IC D2 D1 *D0 D6 0.9050 90.00 -72.00 90.00 0.9050
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!PATCHING FIRS NONE LAST NONE
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END
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read para card flex append
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* Parameters generated by ParmEd
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*
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ATOMS
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MASS -1 DZ 28.08000
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MASS -1 DA 2.00000
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BONDS
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DZ DA 41.83 0.9050
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DA DA 41.83 1.2799
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ANGLES
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DA DZ DA 900.00 90.00
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DIHEDRALS
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DA DZ DA DA 40.0 0 180.00
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IMPROPERS
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NONBONDED nbxmod 5 atom cdiel fshift vatom vdistance vfswitch -
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cutnb 14.0 ctofnb 12.0 ctonnb 10.0 eps 1.0 e14fac 1.0 wmin 1.5
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DZ 0.000000 -1.620459 1.498487 0.000000 -1.620459 1.498487
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DA 0.000000 -0.525813 0.053317 0.000000 -0.525813 0.053317
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END
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! The following section contains NBFixes for CAM interacting with
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! water.
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set para
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if ?NUMNODE gt 1 set para node 0
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set wrn ?WRNLEV
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! Some versions of CHARMM don't seem to initialize wrnlev...
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if "@WRN" eq "?WRNLEV" set wrn 5
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set bom ?bomlev
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WRNLEV -1 @PARA
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BOMLEV -1 @PARA
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read para card flex append
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* NBFix between cam and water
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*
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NBFIX
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! Emin Rmin
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DZ OT -0.37653 3.12526
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DZ HT -0.20707 1.58156
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END
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BOMLEV @bom @PARA
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WRNLEV @wrn @PARA
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return
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