introduction of infinite cylinder potential - currently without PBC

[unres.git] / source / unres / src_MD-M / parmread.F

diff --git a/source/unres/src_MD-M/parmread.F b/source/unres/src_MD-M/parmread.F
index 2d2c23b..a38147f 100644 (file)
--- a/source/unres/src_MD-M/parmread.F
+++ b/source/unres/src_MD-M/parmread.F
@@ -630,6 +630,7 @@ C Read torsional parameters
 C
       read (itorp,*,end=113,err=113) ntortyp
       read (itorp,*,end=113,err=113) (itortyp(i),i=1,ntyp)
+      itortyp(ntyp1)=ntortyp
       do iblock=1,2
       do i=-ntyp,-1
        itortyp(i)=-itortyp(-i)
@@ -1132,7 +1133,7 @@ c        ee(2,1,i)=0.0d0
 c        ee(1,2,i)=0.0d0
 c        ee(2,1,i)=ee(1,2,i)
       enddo
-c      lprint=.true.
+      lprint=.true.
       if (lprint) then
       do i=1,nloctyp
         write (iout,*) 'Type',i
@@ -1154,7 +1155,7 @@ c      lprint=.true.
         enddo
       enddo
       endif
-c      lprint=.false.
+      lprint=.false.
 
 C 
 C Read electrostatic-interaction parameters
@@ -1359,6 +1360,24 @@ c           augm(i,j)=0.5D0**(2*expon)*aa(i,j)
          endif
         enddo
       enddo
+      write(iout,*) "tube param"
+      read(itube,*) epspeptube,sigmapeptube
+      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
+      do i=1,ntyp
+       read(itube,*) epssctube,sigmasctube
+       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)
+      enddo
+
 #ifdef OLDSCP
 C
 C Define the SC-p interaction constants (hard-coded; old style)