X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Fcluster%2Fwham%2Fsrc-M%2Fparmread.F;h=26502e77074715f37027280c6db73673348ffe65;hb=f556d80a6510feca5aaf727b8f62720e7bd07aa0;hp=66a76722251033733a523a9cf2dc404499ee776c;hpb=cf48e81f524faf45059d540aa9ca545dc30701b6;p=unres.git

diff --git a/source/cluster/wham/src-M/parmread.F b/source/cluster/wham/src-M/parmread.F
index 66a7672..26502e7 100644
--- a/source/cluster/wham/src-M/parmread.F
+++ b/source/cluster/wham/src-M/parmread.F
@@ -938,6 +938,7 @@ C Calculate the "working" parameters of SC interactions.
       do i=1,ntyp
 	do j=i,ntyp
 	  epsij=eps(i,j)
+          epsijlip=epslip(i,j)
 	  if (ipot.eq.1 .or. ipot.eq.3 .or. ipot.eq.4) then
 	    rrij=sigma(i,j)
           else
@@ -999,6 +1000,26 @@ c           augm(i,j)=0.5D0**(2*expon)*aa(i,j)
 C
 C Define the SC-p interaction constants
 C
+      write(iout,*) "tube param"
+      read(itube,*) epspeptube,sigmapeptube,acavtubpep,bcavtubpep,
+     & ccavtubpep,dcavtubpep,tubetranenepep
+      sigmapeptube=sigmapeptube**6
+      sigeps=dsign(1.0D0,epspeptube)
+      epspeptube=dabs(epspeptube)
+      pep_aa_tube=4.0d0*epspeptube*sigmapeptube**2
+      pep_bb_tube=-sigeps*4.0d0*epspeptube*sigmapeptube
+      write(iout,*) pep_aa_tube,pep_bb_tube,tubetranenepep
+      do i=1,ntyp
+       read(itube,*) epssctube,sigmasctube,acavtub(i),bcavtub(i),
+     & ccavtub(i),dcavtub(i),tubetranene(i)
+       sigmasctube=sigmasctube**6
+       sigeps=dsign(1.0D0,epssctube)
+       epssctube=dabs(epssctube)
+       sc_aa_tube_par(i)=4.0d0*epssctube*sigmasctube**2
+       sc_bb_tube_par(i)=-sigeps*4.0d0*epssctube*sigmasctube
+      write(iout,*) sc_aa_tube_par(i), sc_bb_tube_par(i),tubetranene(i)
+      enddo
+
       do i=1,20
         do j=1,2
           eps_scp(i,j)=-1.5d0