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bugfix przekroczenia granic
author
Adam Sieradzan
<adasko@mmka.chem.univ.gda.pl>
Thu, 6 Dec 2012 09:17:42 +0000
(10:17 +0100)
committer
Adam Sieradzan
<adasko@mmka.chem.univ.gda.pl>
Thu, 6 Dec 2012 09:17:42 +0000
(10:17 +0100)
source/unres/src_MD-M/COMMON.INTERACT
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source/unres/src_MD-M/COMMON.SCROT
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source/unres/src_MD-M/energy_p_new_barrier.F
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source/unres/src_MD-M/parmread.F
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source/unres/src_MD-M/readpdb.F
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source/wham/src-M/energy_p_new.F
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diff --git
a/source/unres/src_MD-M/COMMON.INTERACT
b/source/unres/src_MD-M/COMMON.INTERACT
index
982ae4a
..
83af3fb
100644
(file)
--- a/
source/unres/src_MD-M/COMMON.INTERACT
+++ b/
source/unres/src_MD-M/COMMON.INTERACT
@@
-21,7
+21,8
@@
C 12/1/95 Array EPS included in the COMMON block.
& sigmaii(ntyp,ntyp),
& rs0(ntyp,ntyp),chi(ntyp,ntyp),chip(ntyp),alp(ntyp),sigma0(ntyp),
& sigii(ntyp),rr0(ntyp),r0(ntyp,ntyp),r0e(ntyp,ntyp),r0d(ntyp,2),
& sigmaii(ntyp,ntyp),
& rs0(ntyp,ntyp),chi(ntyp,ntyp),chip(ntyp),alp(ntyp),sigma0(ntyp),
& sigii(ntyp),rr0(ntyp),r0(ntyp,ntyp),r0e(ntyp,ntyp),r0d(ntyp,2),
- & rpp(2,2),epp(2,2),elpp6(2,2),elpp3(2,2),eps_scp(20,2),rscp(20,2)
+ & rpp(2,2),epp(2,2),elpp6(2,2),elpp3(2,2),eps_scp(ntyp,2),
+ & rscp(ntyp,2)
c 12/5/03 modified 09/18/03 Bond stretching parameters.
double precision vbldp0,vbldsc0,akp,aksc,abond0,distchainmax
integer nbondterm
c 12/5/03 modified 09/18/03 Bond stretching parameters.
double precision vbldp0,vbldsc0,akp,aksc,abond0,distchainmax
integer nbondterm
diff --git
a/source/unres/src_MD-M/COMMON.SCROT
b/source/unres/src_MD-M/COMMON.SCROT
index
2da7b8f
..
a352775
100644
(file)
--- a/
source/unres/src_MD-M/COMMON.SCROT
+++ b/
source/unres/src_MD-M/COMMON.SCROT
@@
-1,3
+1,3
@@
C Parameters of the SC rotamers (local) term
double precision sc_parmin
C Parameters of the SC rotamers (local) term
double precision sc_parmin
- common/scrot/sc_parmin(maxsccoef,20)
+ common/scrot/sc_parmin(maxsccoef,ntyp)
diff --git
a/source/unres/src_MD-M/energy_p_new_barrier.F
b/source/unres/src_MD-M/energy_p_new_barrier.F
index
a0c2f84
..
e435753
100644
(file)
--- a/
source/unres/src_MD-M/energy_p_new_barrier.F
+++ b/
source/unres/src_MD-M/energy_p_new_barrier.F
@@
-3956,8
+3956,9
@@
C Uncomment following three lines for Ca-p interactions
endif
evdwij=e1+e2
evdw2=evdw2+evdwij
endif
evdwij=e1+e2
evdw2=evdw2+evdwij
- if (energy_dec) write (iout,'(a6,2i5,0pf7.3)')
- & 'evdw2',i,j,evdwij
+ if (energy_dec) write (iout,'(a6,2i5,0pf7.3,2i3,3e11.3)')
+ & 'evdw2',i,j,evdwij,iteli,itypj,fac,aad(itypj,iteli),
+ & bad(itypj,iteli)
C
C Calculate contributions to the gradient in the virtual-bond and SC vectors.
C
C
C Calculate contributions to the gradient in the virtual-bond and SC vectors.
C
diff --git
a/source/unres/src_MD-M/parmread.F
b/source/unres/src_MD-M/parmread.F
index
29c5dec
..
61b17cc
100644
(file)
--- a/
source/unres/src_MD-M/parmread.F
+++ b/
source/unres/src_MD-M/parmread.F
@@
-1140,7
+1140,7
@@
C
bad(i,1)=-2*eps_scp(i,1)*rscp(i,1)**6
bad(i,2)=-2*eps_scp(i,2)*rscp(i,2)**6
enddo
bad(i,1)=-2*eps_scp(i,1)*rscp(i,1)**6
bad(i,2)=-2*eps_scp(i,2)*rscp(i,2)**6
enddo
-
+ lprint=.true.
if (lprint) then
write (iout,*) "Parameters of SC-p interactions:"
do i=1,ntyp
if (lprint) then
write (iout,*) "Parameters of SC-p interactions:"
do i=1,ntyp
@@
-1148,6
+1148,7
@@
C
& eps_scp(i,2),rscp(i,2),aad(i,1),bad(i,1),aad(i,2),bad(i,2)
enddo
endif
& eps_scp(i,2),rscp(i,2),aad(i,1),bad(i,1),aad(i,2),bad(i,2)
enddo
endif
+ lprint=.false.
#endif
C
C Define the constants of the disulfide bridge
#endif
C
C Define the constants of the disulfide bridge
diff --git
a/source/unres/src_MD-M/readpdb.F
b/source/unres/src_MD-M/readpdb.F
index
1cfb213
..
b5305e1
100644
(file)
--- a/
source/unres/src_MD-M/readpdb.F
+++ b/
source/unres/src_MD-M/readpdb.F
@@
-230,6
+230,7
@@
c write (iout,*) "spraw lancuchy",(c(j,i),j=1,3)
enddo
enddo
write (iout,*) chain_length
enddo
enddo
write (iout,*) chain_length
+ if (chain_length.eq.0) chain_length=nres
do j=1,3
chain_rep(j,chain_length,symetr)=chain_rep(j,chain_length,1)
chain_rep(j,chain_length+nres,symetr)
do j=1,3
chain_rep(j,chain_length,symetr)=chain_rep(j,chain_length,1)
chain_rep(j,chain_length+nres,symetr)
diff --git
a/source/wham/src-M/energy_p_new.F
b/source/wham/src-M/energy_p_new.F
index
f9dbc12
..
b266ab4
100644
(file)
--- a/
source/wham/src-M/energy_p_new.F
+++ b/
source/wham/src-M/energy_p_new.F
@@
-2835,7
+2835,9
@@
C Uncomment following three lines for Ca-p interactions
evdw2_14=evdw2_14+e1+e2
endif
evdwij=e1+e2
evdw2_14=evdw2_14+e1+e2
endif
evdwij=e1+e2
-c write (iout,*) i,j,evdwij
+ write (iout,'(a6,2i5,0pf7.3,2i3,3e11.3)')
+ & 'evdw2',i,j,evdwij,iteli,itypj,fac,aad(itypj,iteli),
+ & bad(itypj,iteli)
evdw2=evdw2+evdwij
if (calc_grad) then
C
evdw2=evdw2+evdwij
if (calc_grad) then
C