Merge branch 'adasko' into bartek with corrections

[unres.git] / source / unres / src_MD-M / MD_A-MTS.F

diff --git a/source/unres/src_MD-M/MD_A-MTS.F b/source/unres/src_MD-M/MD_A-MTS.F
index 6c6fb14..023baa9 100644 (file)
--- a/source/unres/src_MD-M/MD_A-MTS.F
+++ b/source/unres/src_MD-M/MD_A-MTS.F
@@ -209,7 +209,7 @@ c Variable time step algorithm.
           enddo
         enddo
         do i=nnt,nct
-          if (itype(i).ne.10 .and. itype(i).ne.21) then
+          if (itype(i).ne.10 .and. itype(i).ne.ntyp1) then
             do j=1,3
               ind=ind+1
               v_work(ind)=d_t(j,i+nres)
@@ -955,7 +955,7 @@ c  forces).
         enddo
       enddo
       do i=nnt,nct
-        if (itype(i).ne.10 .and. itype(i).ne.21) then
+        if (itype(i).ne.10 .and. itype(i).ne.ntyp1) then
           inres=i+nres
           do j=1,3
             d_t(j,inres)=d_t(j,inres)+0.5d0*d_a(j,inres)*d_time
@@ -1005,7 +1005,7 @@ c Applying velocity Verlet algorithm - step 1 to coordinates
         enddo
       enddo
       do i=nnt,nct
-        if (itype(i).ne.10 .and. itype(i).ne.21) then
+        if (itype(i).ne.10 .and. itype(i).ne.ntyp1) then
           inres=i+nres
           do j=1,3    
             adt=d_a_old(j,inres)*d_time
@@ -1049,7 +1049,7 @@ c  Step 2 of the velocity Verlet algorithm: update velocities
         enddo
       enddo
       do i=nnt,nct
-        if (itype(i).ne.10 .and. itype(i).ne.21) then
+        if (itype(i).ne.10 .and. itype(i).ne.ntyp1) then
           inres=i+nres
           do j=1,3
             d_t(j,inres)=d_t_new(j,inres)+0.5d0*d_a(j,inres)*d_time
@@ -1148,7 +1148,7 @@ c
         ind=ind+3
       enddo
       do i=nnt,nct
-        if (itype(i).ne.10 .and. itype(i).ne.21) then
+        if (itype(i).ne.10 .and. itype(i).ne.ntyp1) then
           inres=i+nres
           do j=1,3    
             adt=(d_a_old(j,inres)+d_af_work(ind+j))*d_time
@@ -1213,7 +1213,7 @@ c
         ind=ind+3
       enddo
       do i=nnt,nct
-        if (itype(i).ne.10 .and. itype(i).ne.21) then
+        if (itype(i).ne.10 .and. itype(i).ne.ntyp1) then
           inres=i+nres
           do j=1,3
             d_t(j,inres)=d_t_new(j,inres)+(0.5d0*(d_a(j,inres)
@@ -1278,7 +1278,7 @@ c        accel(j)=aux(j)
         enddo
       endif
       do i=nnt,nct
-        if (itype(i).ne.10 .and. itype(i).ne.21) then
+        if (itype(i).ne.10 .and. itype(i).ne.ntyp1) then
           do j=1,3 
 c            accel(j)=accel(j)+d_a(j,i+nres)-d_a_old(j,i+nres)
             accel_old(j)=accel_old(j)+d_a_old(j,i+nres)
@@ -1331,7 +1331,7 @@ c            write (iout,*) "back",i,j,epdriftij
           enddo
         endif
 c Side chains
-        if (itype(i).ne.10 .and. itype(i).ne.21) then
+        if (itype(i).ne.10 .and. itype(i).ne.ntyp1) then
           do j=1,3 
             epdriftij=
      &       dabs((d_a(j,i+nres)-d_a_old(j,i+nres))*gxcart(j,i))
@@ -1378,7 +1378,7 @@ c      write(iout,*) "fact", fact
         enddo
       enddo
       do i=nnt,nct
-        if (itype(i).ne.10 .and. itype(i).ne.21) then
+        if (itype(i).ne.10 .and. itype(i).ne.ntyp1) then
           inres=i+nres
           do j=1,3
             d_t(j,inres)=fact*d_t(j,inres)
@@ -1433,7 +1433,8 @@ c if the friction coefficients do not depend on surface area
           stdforcp(i)=stdfp*dsqrt(gamp)
         enddo
         do i=nnt,nct
-          stdforcsc(i)=stdfsc(itype(i))*dsqrt(gamsc(itype(i)))
+          stdforcsc(i)=stdfsc(iabs(itype(i)))
+     &                *dsqrt(gamsc(iabs(itype(i))))
         enddo
       endif
 c Open the pdb file for snapshotshots
@@ -1824,7 +1825,7 @@ c Transfer to the d_t vector
         enddo
       enddo
       do i=nnt,nct
-        if (itype(i).ne.10 .and. itype(i).ne.21) then
+        if (itype(i).ne.10 .and. itype(i).ne.ntyp1) then
           do j=1,3
             ind=ind+1
             d_t(j,i+nres)=d_t_work(ind)
@@ -2053,7 +2054,7 @@ c      enddo
         ind=ind+3
       enddo
       do i=nnt,nct
-        if (itype(i).ne.10 .and. itype(i).ne.21) then
+        if (itype(i).ne.10 .and. itype(i).ne.ntyp1) then
           do j=1,3
             dc_work(ind+j)=dc_old(j,i+nres)
             d_t_work(ind+j)=d_t_old(j,i+nres)
@@ -2162,7 +2163,7 @@ c
         ind=ind+3
       enddo
       do i=nnt,nct
-        if (itype(i).ne.10 .and. itype(i).ne.21) then
+        if (itype(i).ne.10 .and. itype(i).ne.ntyp1) then
           inres=i+nres
           do j=1,3
             d_t(j,inres)=d_t_work(ind+j)
@@ -2319,7 +2320,7 @@ c      enddo
         ind=ind+3
       enddo
       do i=nnt,nct
-        if (itype(i).ne.10 .and. itype(i).ne.21) then
+        if (itype(i).ne.10 .and. itype(i).ne.ntyp1) then
           do j=1,3
             dc_work(ind+j)=dc_old(j,i+nres)
             d_t_work(ind+j)=d_t_old(j,i+nres)
@@ -2368,7 +2369,7 @@ c      enddo
         ind=ind+3
       enddo
       do i=nnt,nct
-        if (itype(i).ne.10 .and. itype(i).ne.21) then
+        if (itype(i).ne.10 .and. itype(i).ne.ntyp1) then
           inres=i+nres
           do j=1,3
             dc(j,inres)=dc_work(ind+j)
@@ -2429,7 +2430,7 @@ c          ddt2=ddt2+vrand_mat2(i,j)*stochforcvecV(j)
         ind=ind+3
       enddo
       do i=nnt,nct
-        if (itype(i).ne.10 .and. itype(i).ne.21) then
+        if (itype(i).ne.10 .and. itype(i).ne.ntyp1) then
           inres=i+nres
           do j=1,3
             d_t(j,inres)=d_t_work(ind+j)