cel48f_addwat.inp

* cel48F(sub)+bglc
*

!resize chsize 600000

bomblev 0


open unit 12 read form name /home/chen/para/newTOPPAR/top_all36_carb_bios.rtf
read rtf card unit 12
close unit 12

open unit 13 read form name /home/chen/para/newTOPPAR/par_all36_carb_update-1.prm
read param card flex unit 13
close unit 13

open unit 10 read form name /home/chen/para/newtoppar/top_all22_prot_remas.rtf
read rtf card append  unit 10
close unit 10

open unit 11 read form name /home/chen/para/newtoppar/par_all22_prot_remas.prm
read param card flex append unit 11
close unit 11


read psf card name sys1-lig-9mer.psf
read coor card name sys1-lig-9mer.cor

read sequ TIP3 32768
gene wat setup noang nodihe
read coor card append name tips32keqexp.cor

delete atom sort select .byres. (segid wat .and. type OH2 .and. (.not. (segid wat .or. hydrogen) .around. 2.5 )) end

set watboxsize 90
calc maxDim = 0.5*@watboxsize

dele atom sele .byres.  prop x .ge.  @maxDim  end
dele atom sele .byres.  prop x .le. -@maxDim  end
dele atom sele .byres.  prop y .ge.  @maxDim  end
dele atom sele .byres.  prop y .le. -@maxDim  end
dele atom sele .byres.  prop z .ge.  @maxDim  end
dele atom sele .byres.  prop z .le. -@maxDim  end

write coor card name sys2-lig-9mer.cor
* cel48F-lig + tip3
*

write psf card name sys2-lig-9mer.psf
* cel48F-lig + tip3
*

stop