C DO NOT EDIT THIS FILE - IT HAS BEEN GENERATED BY COMPINFO.C
-C 0 40360 9
+C 0 40360 10
subroutine cinfo
include 'COMMON.IOUNITS'
write(iout,*)'++++ Compile info ++++'
- write(iout,*)'Version 0.40360 build 9'
- write(iout,*)'compiled Fri Jan 23 21:00:08 2015'
- write(iout,*)'compiled by adam@mmka'
+ write(iout,*)'Version 0.40360 build 10'
+ write(iout,*)'compiled Wed Oct 21 18:51:33 2015'
+ write(iout,*)'compiled by vetinari@piasek4'
write(iout,*)'OS name: Linux '
- write(iout,*)'OS release: 3.2.0-72-generic '
+ write(iout,*)'OS release: 3.2.0-91-generic '
write(iout,*)'OS version:',
- & ' #107-Ubuntu SMP Thu Nov 6 14:24:01 UTC 2014 '
+ & ' #129-Ubuntu SMP Wed Sep 9 10:56:06 UTC 2015 '
write(iout,*)'flags:'
write(iout,*)'INSTALL_DIR = /users/software/mpich-1.2.7p1_int...'
write(iout,*)'FC= ifort'
- write(iout,*)'OPT = -O3 -ip '
- write(iout,*)'FFLAGS = -c ${OPT} -I$(INSTALL_DIR)/include '
- write(iout,*)'FFLAGS1 = -c -g -CA -CB -I$(INSTALL_DIR)/inclu...'
- write(iout,*)'FFLAGS2 = -c -g -O0 -I$(INSTALL_DIR)/include '
- write(iout,*)'FFLAGSE = -c -O3 -ipo -opt_report -I$(INSTALL...'
- write(iout,*)'LIBS = -L$(INSTALL_DIR)/lib -lmpich xdrf/libxdr...'
+ write(iout,*)'OPT = -O3 -ip -w'
+ write(iout,*)'CFLAGS = -DSGI -c'
+ write(iout,*)'FFLAGS = -c ${OPT} -I$(INSTALL_DIR)/include'
+ write(iout,*)'FFLAGS1 = -c -w -g -d2 -CA -CB -I$(INSTALL_DIR)...'
+ write(iout,*)'FFLAGS2 = -c -w -O0 -I$(INSTALL_DIR)/include'
+ write(iout,*)'FFLAGSE = -c -w -O3 -ipo -ipo_obj -opt_report ...'
+ write(iout,*)'LIBS = -L$(INSTALL_DIR)/lib -lmpich ../../lib/x...'
write(iout,*)'ARCH = LINUX'
write(iout,*)'PP = /lib/cpp -P'
write(iout,*)'object = unres.o arcos.o cartprint.o chainbuild...'
- write(iout,*)'GAB: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DAMD64 ...'
- write(iout,*)'GAB: BIN = ../../../bin/unres/MD/unres-mult-sym...'
- write(iout,*)'4P: CPPFLAGS = -DLINUX -DPGI -DAMD64 -DUNRES -D...'
- write(iout,*)'4P: BIN = ../../../bin/unres/MD/unres-mult-syme...'
- write(iout,*)'E0LL2Y: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DAMD...'
- write(iout,*)'E0LL2Y: BIN = ../../../bin/unres/MD/unres-mult-...'
+ write(iout,*)'GAB: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DUNRES ...'
+ write(iout,*)'GAB: BIN = ../../../bin/unres/MD-M/unres_ifort_...'
+ write(iout,*)'E0LL2Y: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DUNR...'
+ write(iout,*)'E0LL2Y: BIN = ../../../bin/unres/MD-M/unres_ifo...'
write(iout,*)'++++ End of compile info ++++'
return
end
c write(iout,*) "PO ZWYKLE", evdwij
evdw=evdw+evdwij
+c write(iout,*) "DISULFIDY:", i,j,evdwij
if (energy_dec) write (iout,'(a6,2i5,0pf7.3,a3)')
& 'evdw',i,j,evdwij,' ss'
C triple bond artifac removal
+C MODIFIED j+1 to j+2 TO AVOID EBERGY BARRIER FOR X-Cys-Cys-X situations
do k=j+1,iend(i,iint)
C search over all next residues
if (dyn_ss_mask(k)) then
c write(iout,*) "PRZED TRI", evdwij
evdwij_przed_tri=evdwij
call triple_ssbond_ene(i,j,k,evdwij)
+c write(iout,*) "TRISULFIDY:", i,j,k,evdwij
c if(evdwij_przed_tri.ne.evdwij) then
c write (iout,*) "TRI:", evdwij, evdwij_przed_tri
c endif
C Energy function is E=d/(a*(x-y)**2+b*(x+y)**2+c) where x is first
C distance y is second distance the a,b,c,d are parameters derived for
C this problem d parameter was set as a penalty currenlty set to 1.
- if ((iabs(j-i).eq.1).or.(iabs(i-k).eq.1)) then
+ if ((iabs(j-i).le.2).or.(iabs(i-k).le.2)) then
eij1=0.0d0
else
- eij1=dtriss/(atriss*(rij-rik)**2+btriss*(rij+rik)**2+ctriss)
+ eij1=dtriss/(atriss*(rij-rik)**2+btriss*(rij+rik)**6+ctriss)
endif
C second case jth atom is center
- if ((iabs(j-i).eq.1).or.(iabs(j-k).eq.1)) then
+ if ((iabs(j-i).le.2).or.(iabs(j-k).le.2)) then
eij2=0.0d0
else
- eij2=dtriss/(atriss*(rij-rjk)**2+btriss*(rij+rjk)**2+ctriss)
+ eij2=dtriss/(atriss*(rij-rjk)**2+btriss*(rij+rjk)**6+ctriss)
endif
C the third case kth atom is the center
- if ((iabs(i-k).eq.1).or.(iabs(j-k).eq.1)) then
+ if ((iabs(i-k).le.2).or.(iabs(j-k).le.2)) then
eij3=0.0d0
else
- eij3=dtriss/(atriss*(rik-rjk)**2+btriss*(rik+rjk)**2+ctriss)
+ eij3=dtriss/(atriss*(rik-rjk)**2+btriss*(rik+rjk)**6+ctriss)
endif
C eij2=0.0
C eij3=0.0
C write(iout,*)i,j,k,eij
C The energy penalty calculated now time for the gradient part
C derivative over rij
- fac=-eij1**2/dtriss*(2.0*atriss*(rij-rik)+2.0*btriss*(rij+rik))
- &-eij2**2/dtriss*(2.0*atriss*(rij-rjk)+2.0*btriss*(rij+rjk))
+ fac=-eij1**2/dtriss*(2.0*atriss*(rij-rik)+6.0*btriss*(rij+rik)**5)
+ &-eij2**2/dtriss*(2.0*atriss*(rij-rjk)+6.0*btriss*(rij+rjk)**5)
gg(1)=xij*fac/rij
gg(2)=yij*fac/rij
gg(3)=zij*fac/rij
gvdwc(l,j)=gvdwc(l,j)+gg(l)
enddo
C now derivative over rik
- fac=-eij1**2/dtriss*(-2.0*atriss*(rij-rik)+2.0*btriss*(rij+rik))
- &-eij3**2/dtriss*(2.0*atriss*(rik-rjk)+2.0*btriss*(rik+rjk))
+ fac=-eij1**2/dtriss*
+ &(-2.0*atriss*(rij-rik)+6.0*btriss*(rij+rik)**5)
+ &-eij3**2/dtriss*(2.0*atriss*(rik-rjk)+6.0*btriss*(rik+rjk)**5)
gg(1)=xik*fac/rik
gg(2)=yik*fac/rik
gg(3)=zik*fac/rik
gvdwc(l,k)=gvdwc(l,k)+gg(l)
enddo
C now derivative over rjk
- fac=-eij2**2/dtriss*(-2.0*atriss*(rij-rjk)+2.0*btriss*(rij+rjk))-
- &eij3**2/dtriss*(-2.0*atriss*(rik-rjk)+2.0*btriss*(rik+rjk))
+ fac=-eij2**2/dtriss*
+ &(-2.0*atriss*(rij-rjk)+6.0*btriss*(rij+rjk)**5)-
+ &eij3**2/dtriss*(-2.0*atriss*(rik-rjk)+6.0*btriss*(rik+rjk)**5)
gg(1)=xjk*fac/rjk
gg(2)=yjk*fac/rjk
gg(3)=zjk*fac/rjk
C DO NOT EDIT THIS FILE - IT HAS BEEN GENERATED BY COMPINFO.C
-C 0 0 702
+C 0 0 703
subroutine cinfo
include 'COMMON.IOUNITS'
write(iout,*)'++++ Compile info ++++'
- write(iout,*)'Version 0.0 build 702'
- write(iout,*)'compiled Mon Dec 3 05:37:30 2012'
- write(iout,*)'compiled by aks255@matrix.chem.cornell.edu'
+ write(iout,*)'Version 0.0 build 703'
+ write(iout,*)'compiled Mon May 25 11:30:01 2015'
+ write(iout,*)'compiled by vetinari@piasek4'
write(iout,*)'OS name: Linux '
- write(iout,*)'OS release: 2.6.34.9-69.fc13.x86_64 '
+ write(iout,*)'OS release: 3.2.0-70-generic '
write(iout,*)'OS version:',
- & ' #1 SMP Tue May 3 09:23:03 UTC 2011 '
+ & ' #105-Ubuntu SMP Wed Sep 24 19:49:16 UTC 2014 '
write(iout,*)'flags:'
write(iout,*)'INSTALL_DIR = /users/software/mpich-1.2.7p1_int...'
write(iout,*)'BIN = ../../../bin'
projects / unres.git / commitdiff