From: Adam Sieradzan <adasko@piasek4.chem.univ.gda.pl>
Date: Wed, 20 Nov 2019 08:53:46 +0000 (+0100)
Subject: changes in wham names and trial in MD
X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=commitdiff_plain;h=c37c8d41e3985fec7e8e3190580fa2decf9a4850;hp=96f73a3415c6cf1f3f35eced610c4a60862d1fb5;p=unres4.git

changes in wham names and trial in MD
---

diff --git a/source/unres/MD.F90 b/source/unres/MD.F90
index c902d0b..3d540f5 100644
--- a/source/unres/MD.F90
+++ b/source/unres/MD.F90
@@ -1087,6 +1087,7 @@
       use comm_gucio
       use control, only:tcpu
       use control_data
+      use minimm, only:minim_dc
 #ifdef MPI
       include 'mpif.h'
       integer :: ierror,ierrcode
@@ -1118,7 +1119,7 @@
 !el      common /gucio/ cm
 !el      real(kind=8),dimension(6*nres) :: stochforcvec	!(MAXRES6) maxres6=6*maxres
 !el      common /stochcalc/ stochforcvec
-      integer :: itime,icount_scale,itime_scal,i,j,ifac_time
+      integer :: itime,icount_scale,itime_scal,i,j,ifac_time,iretcode
       logical :: scalel
       real(kind=8) :: epdrift,tt0,fac_time
 !
@@ -1206,11 +1207,18 @@
 ! AL 4/17/17: Reduce the steps if NaNs occurred.
         if (potEcomp(0).gt.0.99e18 .or. isnan(potEcomp(0)).gt.0) then
           d_time=d_time/10.0
-!          write (iout,*) "Tu jest problem",potEcomp(0),d_time
-          call gen_rand_conf(1,*335)
-          cycle
-  335     write(iout,*) "Failed genrand"
+          if (icount_scale.gt.15) then
+          write (iout,*) "Tu jest problem",potEcomp(0),d_time
+!          call gen_rand_conf(1,*335)
+!          call minim_dc(potEcomp(0),iretcode,100)
+
+!          call zerograd
+!          call etotal(potEcomp)
+!          write(iout,*) "needed to repara,",potEcomp
+          endif
           cycle
+!  335     write(iout,*) "Failed genrand"
+!          cycle
         endif
 ! end change
         if (large.and. mod(itime,ntwe).eq.0) &
diff --git a/source/unres/data/names.F90 b/source/unres/data/names.F90
index 763bf8f..bb5a975 100644
--- a/source/unres/data/names.F90
+++ b/source/unres/data/names.F90
@@ -102,7 +102,7 @@
         "WTURN3    ","WTURN4    ","WTURN6    ","WANG      ","WSCLOC    ","WTOR      ","WTORD     ",&
         "WHPB      ","WVDWPP    ","WSCP14    ","WBOND     ","WSCCOR    ","WDIHC     ","WSC       ",&
         "WLT       ","          ","          ","WTUBE     " ,&
-        "WVDWPP    ","WELPP     ","WVDWPSB   ","WELPSB    ","WVDWSB    ",&
+        "WVDWPP_NUC","WELPP     ","WVDWPSB   ","WELPSB    ","WVDWSB    ",&
         "WELSB     ","WBOND_NUCL","WANG_NUCL ","WSBLOC    ","WTOR_NUCL ",&
         "WTORD_NUCL","WCORR_NUCL","WCORR3_NUC","WNULL     ","WNULL     ",&
         "WCATPROT  ","WCATCAT   ","WNULL     ","WNULL     ","WNULL     ",&
diff --git a/source/unres/geometry.F90 b/source/unres/geometry.F90
index 76cee6a..96979d5 100644
--- a/source/unres/geometry.F90
+++ b/source/unres/geometry.F90
@@ -845,7 +845,9 @@
           enddo
           if (nsi.gt.maxsi) return 1
         endif ! it1.ne.10
+        write(iout,*) "before origin_frame"
         call orig_frame
+        write(iout,*) "after origin_frame"
         i=4
         nstart=4
       else
diff --git a/source/unres/io.F90 b/source/unres/io.F90
index 2a6147e..86b40ef 100644
--- a/source/unres/io.F90
+++ b/source/unres/io.F90
@@ -1056,7 +1056,8 @@
         do i=1,nres_molec(molec)
           itmp=itmp+1
           istype(itmp)=sugarcode(sequence(i,molec)(1:1),i)
-          itype(itmp,molec)=rescode(i,sequence(i,molec)(1:2),iscode,molec)
+          sequence(i,molec)=sequence(i,molec)(1:2)
+          itype(itmp,molec)=rescode(i,sequence(i,molec),iscode,molec)
         enddo
        endif