include 'COMMON.FFIELD'
include 'COMMON.FREE'
include 'COMMON.INTERACT'
+ include "COMMON.SPLITELE"
+ include 'COMMON.SHIELD'
character*320 controlcard,ucase
#ifdef MPL
include 'COMMON.INFO'
#endif
integer i,i1,i2,it1,it2
-
+ double precision pi
read (INP,'(a80)') titel
call card_concat(controlcard)
call readi(controlcard,'RESCALE',rescale_mode,2)
call reada(controlcard,'DISTCHAINMAX',distchainmax,50.0d0)
write (iout,*) "DISTCHAINMAX",distchainmax
+C Reading the dimensions of box in x,y,z coordinates
+ call reada(controlcard,'BOXX',boxxsize,100.0d0)
+ call reada(controlcard,'BOXY',boxysize,100.0d0)
+ call reada(controlcard,'BOXZ',boxzsize,100.0d0)
+c Cutoff range for interactions
+ call reada(controlcard,"R_CUT",r_cut,15.0d0)
+ call reada(controlcard,"LAMBDA",rlamb,0.3d0)
+C Shielding mode
+ call readi(controlcard,'SHIELD',shield_mode,0)
+ write (iout,*) "SHIELD MODE",shield_mode
+ if (shield_mode.gt.0) then
+ pi=3.141592d0
+C VSolvSphere the volume of solving sphere
+C print *,pi,"pi"
+C rpp(1,1) is the energy r0 for peptide group contact and will be used for it
+C there will be no distinction between proline peptide group and normal peptide
+C group in case of shielding parameters
+ VSolvSphere=4.0/3.0*pi*rpp(1,1)**3
+ VSolvSphere_div=VSolvSphere-4.0/3.0*pi*(rpp(1,1)/2.0)**3
+ write (iout,*) VSolvSphere,VSolvSphere_div
+C long axis of side chain
+ do i=1,ntyp
+ long_r_sidechain(i)=vbldsc0(1,i)
+ short_r_sidechain(i)=sigma0(i)
+ enddo
+ buff_shield=1.0d0
+ endif
call readi(controlcard,'PDBOUT',outpdb,0)
call readi(controlcard,'MOL2OUT',outmol2,0)
refstr=(index(controlcard,'REFSTR').gt.0)
include 'COMMON.CONTACTS'
include 'COMMON.TIME1'
include 'COMMON.TORCNSTR'
+ include 'COMMON.SHIELD'
#ifdef MPL
include 'COMMON.INFO'
#endif
C
C Read weights of the subsequent energy terms.
call card_concat(weightcard)
- call reada(weightcard,'WSC',wsc,1.0d0)
+ write(iout,*) weightcard
+C call reada(weightcard,'WSC',wsc,1.0d0)
+ write(iout,*) wsc
call reada(weightcard,'WLONG',wsc,wsc)
call reada(weightcard,'WSCP',wscp,1.0d0)
call reada(weightcard,'WELEC',welec,1.0D0)
call reada(weightcard,"V2SS",v2ss,7.61d0)
call reada(weightcard,"V3SS",v3ss,13.7d0)
call reada(weightcard,"EBR",ebr,-5.50D0)
+ call reada(weightcard,'WSHIELD',wshield,1.0d0)
+ write(iout,*) 'WSHIELD',wshield
call reada(weightcard,"ATRISS",atriss,0.301D0)
call reada(weightcard,"BTRISS",btriss,0.021D0)
call reada(weightcard,"CTRISS",ctriss,1.001D0)