print *,'AFMlog',AFMlog,selfguide,"KUPA"
call readi(controlcard,'TUBEMOD',tubelog,0)
write (iout,*) TUBElog,"TUBEMODE"
- if (TUBElog.gt.0) then
- call reada(controlcard,"XTUBE",tubecenter(1),0.0d0)
- call reada(controlcard,"YTUBE",tubecenter(2),0.0d0)
- call reada(controlcard,"RTUBE",tubeR0,0.0d0)
- endif
call readi(controlcard,'IPRINT',iprint,0)
C SHIELD keyword sets if the shielding effect of side-chains is used
C 0 denots no shielding is used all peptide are equally despite the
write(iout,*) "bufliptop=",bufliptop
write(iout,*) "buflipbot=",buflipbot
write (iout,*) "SHIELD MODE",shield_mode
+ if (TUBElog.gt.0) then
+ call reada(controlcard,"XTUBE",tubecenter(1),0.0d0)
+ call reada(controlcard,"YTUBE",tubecenter(2),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
if (shield_mode.gt.0) then
pi=3.141592d0
C VSolvSphere the volume of solving sphere
call reada(weightcard,"BTRISS",btriss,0.021D0)
call reada(weightcard,"CTRISS",ctriss,1.001D0)
call reada(weightcard,"DTRISS",dtriss,1.001D0)
+ call reada(weightcard,"LIPSCALE",lipscale,1.3D0)
write (iout,*) "ATRISS=", atriss
write (iout,*) "BTRISS=", btriss
write (iout,*) "CTRISS=", ctriss
write (iout,*) "DTRISS=", dtriss
+ if (shield_mode.gt.0) then
+ lipscale=0.0d0
+ write (iout,*) "liscale not used in shield mode"
+ endif
+ write (iout,*) "lipid scaling factor", lipscale
dyn_ss=(index(weightcard,'DYN_SS').gt.0)
do i=1,maxres
dyn_ss_mask(i)=.false.