open unit 10 read form name "/Users/mmtsb/c35b2/toppar/top_all22_prot_cmap.inp"
read rtf card unit 10
close unit 10
open unit 10 read form name "/Users/mmtsb/c35b2/toppar/par_all22_prot_cmap.inp"
read para card unit 10
close unit 10
faster on
open unit 10 read form name "bigmac.chem.lsa.umich.edu-pdb8993-PROA"
read sequ pdb unit 10
generate firs ace last ct3 PROA setup warn
close unit 10
open unit 10 read form name "bigmac.chem.lsa.umich.edu-pdb8993-PROB"
read sequ pdb unit 10
generate firs ace last ct3 PROB setup warn
close unit 10
close unit 10
auto angle dihe
open unit 10 read form name "bigmac.chem.lsa.umich.edu-pdb8993-W00W"
read sequ pdb unit 10
generate W00W setup noangl nodihe
open unit 10 read form name "bigmac.chem.lsa.umich.edu-pdb8993-PROA"
read coor pdb unit 10 resi
close unit 10
open unit 10 read form name "bigmac.chem.lsa.umich.edu-pdb8993-PROB"
read coor pdb unit 10 resi
close unit 10
open unit 10 read form name "bigmac.chem.lsa.umich.edu-pdb8993-W00W"
read coor pdb unit 10 resi
close unit 10
bomlev -2
ic param
set tmpNIC ?NIC
coor copy comp
ic build comp
coor copy select .not. hydrogen end
hbuild atom cdie eps 80.0 cutnb 10.0 ctofnb 7.5 ctonnb 6.5 shift vshift bygr
faster on
update atom CDIE eps 1 cutnb 12 ctofnb 11 ctonnb 8 switch vswitch  bygr
crystal defined octa 58.413132 58.413132 58.413132 109.4712206344907 109.4712206344907 109.4712206344907
crystal build cutoff 12 noper 0
image byseg xcen 0.0 ycen 0.0 zcen 0.0 select .not. resname TIP3 .and. .not. resname CLA .and. .not. resname SOD end
image byres xcen 0.0 ycen 0.0 zcen 0.0 select resname TIP3 .or. resname CLA .or. resname SOD end
update bycb cutim 15 imgfrq -1
update ewald kappa 0.454545454545455 kmax 5 pmewald order 4 fftx 48 ffty 48 fftz 48 
shake bonh tol 1e-08 param
cons harm force 5 mass select ( ( resid 1:56 .and. segid PROA ) ) .and. ( .not. hydrogen ) end  
mini sd nprint 10 inbfreq -1 step 0.02 nstep 200
open unit 10 write form name "pdb8993-out"
write coor pdb unit 10
*
close unit 10
stop