changes in wham

[unres.git] / source / wham / src-M / parmread.F

diff --git a/source/wham/src-M/parmread.F b/source/wham/src-M/parmread.F
index 0cf2755..097e1f7 100644 (file)
--- a/source/wham/src-M/parmread.F
+++ b/source/wham/src-M/parmread.F
@@ -21,6 +21,8 @@ C
       include 'COMMON.SCCOR'
       include 'COMMON.SCROT'
       include 'COMMON.FREE'
+      include 'COMMON.SHIELD'
+      include 'COMMON.CONTROL'
       character*1 t1,t2,t3
       character*1 onelett(4) /"G","A","P","D"/
       character*1 toronelet(-2:2) /"p","a","G","A","P"/
@@ -143,6 +145,7 @@ c
       whpb=ww(15)
       wstrain=ww(15)
       wliptran=ww(22)
+      wshield=ww(25)
       endif
 
       call card_concat(controlcard,.false.)
@@ -1322,5 +1325,22 @@ C      if (lprint) then
       write (iout,'(3(a,f10.2))') 'v1ss:',v1ss,' v2ss:',v2ss,
      & ' v3ss:',v3ss
 C      endif
+      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 
       return
       end