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DIMENSIONS corrected maxterm_sccor=20
author
Cezary Czaplewski
<czarek@chem.univ.gda.pl>
Thu, 10 Mar 2016 03:49:58 +0000
(
04:49
+0100)
committer
Cezary Czaplewski
<czarek@chem.univ.gda.pl>
Thu, 10 Mar 2016 03:49:58 +0000
(
04:49
+0100)
source/cluster/wham/src-M/DIMENSIONS
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source/unres/src_MD-M/DIMENSIONS
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diff --git
a/source/cluster/wham/src-M/DIMENSIONS
b/source/cluster/wham/src-M/DIMENSIONS
index
1bcdf79
..
bee34bb
100644
(file)
--- a/
source/cluster/wham/src-M/DIMENSIONS
+++ b/
source/cluster/wham/src-M/DIMENSIONS
@@
-36,7
+36,7
@@
C Max. number of types of dihedral angles & multiplicity of torsional barriers
parameter (maxtor=4,maxterm=10,maxlor=3,maxtermd_1=8,maxtermd_2=8)
c Max number of torsional terms in SCCOR
integer maxterm_sccor
parameter (maxtor=4,maxterm=10,maxlor=3,maxtermd_1=8,maxtermd_2=8)
c Max number of torsional terms in SCCOR
integer maxterm_sccor
- parameter (maxterm_sccor=6)
+ parameter (maxterm_sccor=20)
C Max. number of residue types and parameters in expressions for
C virtual-bond angle bending potentials
integer maxthetyp,maxthetyp1,maxtheterm,maxtheterm2,maxtheterm3,
C Max. number of residue types and parameters in expressions for
C virtual-bond angle bending potentials
integer maxthetyp,maxthetyp1,maxtheterm,maxtheterm2,maxtheterm3,
diff --git
a/source/cluster/wham/src/DIMENSIONS
b/source/cluster/wham/src/DIMENSIONS
index
806387c
..
6c98399
100644
(file)
--- a/
source/cluster/wham/src/DIMENSIONS
+++ b/
source/cluster/wham/src/DIMENSIONS
@@
-36,7
+36,7
@@
C Max. number of types of dihedral angles & multiplicity of torsional barriers
parameter (maxtor=4,maxterm=10,maxlor=3,maxtermd_1=8,maxtermd_2=8)
c Max number of torsional terms in SCCOR
integer maxterm_sccor
parameter (maxtor=4,maxterm=10,maxlor=3,maxtermd_1=8,maxtermd_2=8)
c Max number of torsional terms in SCCOR
integer maxterm_sccor
- parameter (maxterm_sccor=6)
+ parameter (maxterm_sccor=20)
C Max. number of residue types and parameters in expressions for
C virtual-bond angle bending potentials
integer maxthetyp,maxthetyp1,maxtheterm,maxtheterm2,maxtheterm3,
C Max. number of residue types and parameters in expressions for
C virtual-bond angle bending potentials
integer maxthetyp,maxthetyp1,maxtheterm,maxtheterm2,maxtheterm3,
diff --git
a/source/unres/src_MD-M/DIMENSIONS
b/source/unres/src_MD-M/DIMENSIONS
index
2b93b81
..
ce6b1a0
100644
(file)
--- a/
source/unres/src_MD-M/DIMENSIONS
+++ b/
source/unres/src_MD-M/DIMENSIONS
@@
-59,7
+59,7
@@
C virtual-bond angle bending potentials
& mmaxtheterm=maxtheterm)
c Max number of torsional terms in SCCOR
integer maxterm_sccor
& mmaxtheterm=maxtheterm)
c Max number of torsional terms in SCCOR
integer maxterm_sccor
- parameter (maxterm_sccor=6)
+ parameter (maxterm_sccor=20)
C Max. number of lobes in SC distribution
integer maxlob
parameter (maxlob=4)
C Max. number of lobes in SC distribution
integer maxlob
parameter (maxlob=4)
diff --git
a/source/unres/src_MD/DIMENSIONS
b/source/unres/src_MD/DIMENSIONS
index
5151ff7
..
5f4d81b
100644
(file)
--- a/
source/unres/src_MD/DIMENSIONS
+++ b/
source/unres/src_MD/DIMENSIONS
@@
-54,7
+54,7
@@
C virtual-bond angle bending potentials
& mmaxtheterm=maxtheterm)
c Max number of torsional terms in SCCOR
integer maxterm_sccor
& mmaxtheterm=maxtheterm)
c Max number of torsional terms in SCCOR
integer maxterm_sccor
- parameter (maxterm_sccor=6)
+ parameter (maxterm_sccor=20)
C Max. number of lobes in SC distribution
integer maxlob
parameter (maxlob=4)
C Max. number of lobes in SC distribution
integer maxlob
parameter (maxlob=4)
diff --git
a/source/wham/src-M/DIMENSIONS
b/source/wham/src-M/DIMENSIONS
index
00fa77f
..
7e9ba42
100644
(file)
--- a/
source/wham/src-M/DIMENSIONS
+++ b/
source/wham/src-M/DIMENSIONS
@@
-48,7
+48,7
@@
C and the number of terms in double torsionals
parameter (maxtor=4,maxterm=10,maxlor=3,maxtermd_1=8,maxtermd_2=8)
c Max number of torsional terms in SCCOR
integer maxterm_sccor
parameter (maxtor=4,maxterm=10,maxlor=3,maxtermd_1=8,maxtermd_2=8)
c Max number of torsional terms in SCCOR
integer maxterm_sccor
- parameter (maxterm_sccor=6)
+ parameter (maxterm_sccor=20)
C Max. number of residue types and parameters in expressions for
C virtual-bond angle bending potentials
integer maxthetyp,maxthetyp1,maxtheterm,maxtheterm2,maxtheterm3,
C Max. number of residue types and parameters in expressions for
C virtual-bond angle bending potentials
integer maxthetyp,maxthetyp1,maxtheterm,maxtheterm2,maxtheterm3,
diff --git
a/source/wham/src/DIMENSIONS
b/source/wham/src/DIMENSIONS
index
281c414
..
aa1a6d0
100644
(file)
--- a/
source/wham/src/DIMENSIONS
+++ b/
source/wham/src/DIMENSIONS
@@
-45,7
+45,7
@@
C and the number of terms in double torsionals
parameter (maxtor=4,maxterm=10,maxlor=3,maxtermd_1=8,maxtermd_2=8)
c Max number of torsional terms in SCCOR
integer maxterm_sccor
parameter (maxtor=4,maxterm=10,maxlor=3,maxtermd_1=8,maxtermd_2=8)
c Max number of torsional terms in SCCOR
integer maxterm_sccor
- parameter (maxterm_sccor=6)
+ parameter (maxterm_sccor=20)
C Max. number of residue types and parameters in expressions for
C virtual-bond angle bending potentials
integer maxthetyp,maxthetyp1,maxtheterm,maxtheterm2,maxtheterm3,
C Max. number of residue types and parameters in expressions for
C virtual-bond angle bending potentials
integer maxthetyp,maxthetyp1,maxtheterm,maxtheterm2,maxtheterm3,