c Cutoff range for interactions
call reada(controlcard,"R_CUT",r_cut,15.0d0)
call reada(controlcard,"LAMBDA",rlamb,0.3d0)
+ call reada(controlcard,"LIPTHICK",lipthick,0.0d0)
+ call reada(controlcard,"LIPAQBUF",lipbufthick,0.0d0)
+ if (lipthick.gt.0.0d0) then
+ bordliptop=(boxzsize+lipthick)/2.0
+ bordlipbot=bordliptop-lipthick
+C endif
+ if ((bordliptop.gt.boxzsize).or.(bordlipbot.lt.0.0))
+ & write(iout,*) "WARNING WRONG SIZE OF LIPIDIC PHASE"
+ buflipbot=bordlipbot+lipbufthick
+ bufliptop=bordliptop-lipbufthick
+ if ((lipbufthick*2.0d0).gt.lipthick)
+ &write(iout,*) "WARNING WRONG SIZE OF LIP AQ BUF"
+ endif
+ write(iout,*) "bordliptop=",bordliptop
+ write(iout,*) "bordlipbot=",bordlipbot
+ write(iout,*) "bufliptop=",bufliptop
+ write(iout,*) "buflipbot=",buflipbot
C Shielding mode
call readi(controlcard,'SHIELD',shield_mode,0)
write (iout,*) "SHIELD MODE",shield_mode
+ call readi(controlcard,'TUBEMOD',tubelog,0)
+ write (iout,*) TUBElog,"TUBEMODE"
if (shield_mode.gt.0) then
pi=3.141592d0
C VSolvSphere the volume of solving sphere
enddo
buff_shield=1.0d0
endif
+ if (TUBElog.gt.0) then
+ call reada(controlcard,"XTUBE",tubecenter(1),0.0d0)
+ call reada(controlcard,"YTUBE",tubecenter(2),0.0d0)
+ call reada(controlcard,"ZTUBE",tubecenter(3),0.0d0)
+ call reada(controlcard,"RTUBE",tubeR0,0.0d0)
+ call reada(controlcard,"TUBETOP",bordtubetop,boxzsize)
+ call reada(controlcard,"TUBEBOT",bordtubebot,0.0d0)
+ call reada(controlcard,"TUBEBUF",tubebufthick,1.0d0)
+ buftubebot=bordtubebot+tubebufthick
+ buftubetop=bordtubetop-tubebufthick
+ endif
call readi(controlcard,'PDBOUT',outpdb,0)
call readi(controlcard,'MOL2OUT',outmol2,0)
refstr=(index(controlcard,'REFSTR').gt.0)
call reada(weightcard,"EBR",ebr,-5.50D0)
call reada(weightcard,'WSHIELD',wshield,1.0d0)
write(iout,*) 'WSHIELD',wshield
+ call reada(weightcard,'WTUBE',wtube,0.0d0)
+ write(iout,*) 'WTUBE',wtube
+ call reada(weightcard,"LIPSCALE",lipscale,1.3D0)
+ call reada(weightcard,'WLT',wliptran,0.0D0)
call reada(weightcard,"ATRISS",atriss,0.301D0)
call reada(weightcard,"BTRISS",btriss,0.021D0)
call reada(weightcard,"CTRISS",ctriss,1.001D0)
write (iout,*) "BTRISS=", btriss
write (iout,*) "CTRISS=", ctriss
write (iout,*) "DTRISS=", dtriss
+ if (shield_mode.gt.0) then
+ lipscale=0.0d0
+ write (iout,*) "WARNING:liscale not used in shield mode"
+ endif
dyn_ss=(index(weightcard,'DYN_SS').gt.0)
do i=1,maxres
dyn_ss_mask(i)=.false.
open (isidep1,file=sidepname,status="old")
call getenv('SCCORPAR',sccorname)
open (isccor,file=sccorname,status="old")
+ call getenv('LIPTRANPAR',liptranname)
+ open (iliptranpar,file=liptranname,status='old')
+ call getenv('TUBEPAR',tubename)
+ open (itube,file=tubename,status='old')
+
#ifndef OLDSCP
C
C 8/9/01 In the newest version SCp interaction constants are read from a file