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Extended maximum residue number and number of temperatures.
author
Pawel Krupa
<pk376@matrix.chem.cornell.edu>
Sun, 15 May 2016 18:37:37 +0000
(14:37 -0400)
committer
Pawel Krupa
<pk376@matrix.chem.cornell.edu>
Sun, 15 May 2016 18:37:37 +0000
(14:37 -0400)
source/unres/src_MD-M/DIMENSIONS
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source/wham/src-M/DIMENSIONS
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source/wham/src-M/DIMENSIONS.FREE
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source/wham/src-M/DIMENSIONS.ZSCOPT
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diff --git
a/source/unres/src_MD-M/DIMENSIONS
b/source/unres/src_MD-M/DIMENSIONS
index
2b93b81
..
1e3f361
100644
(file)
--- a/
source/unres/src_MD-M/DIMENSIONS
+++ b/
source/unres/src_MD-M/DIMENSIONS
@@
-16,7
+16,7
@@
C Max. number of coarse-grain processors
parameter (max_cg_procs=maxprocs)
C Max. number of AA residues
integer maxres
parameter (max_cg_procs=maxprocs)
C Max. number of AA residues
integer maxres
- parameter (maxres=1200)
+ parameter (maxres=1300)
C Appr. max. number of interaction sites
integer maxres2,maxres6,mmaxres2
parameter (maxres2=2*maxres,maxres6=6*maxres)
C Appr. max. number of interaction sites
integer maxres2,maxres6,mmaxres2
parameter (maxres2=2*maxres,maxres6=6*maxres)
diff --git
a/source/wham/src-M/DIMENSIONS
b/source/wham/src-M/DIMENSIONS
index
00fa77f
..
67afa13
100644
(file)
--- a/
source/wham/src-M/DIMENSIONS
+++ b/
source/wham/src-M/DIMENSIONS
@@
-14,7
+14,7
@@
c parameter (max_cg_procs=maxprocs)
C Max. number of AA residues
integer maxres
c parameter (maxres=250)
C Max. number of AA residues
integer maxres
c parameter (maxres=250)
- parameter (maxres=100)
+ parameter (maxres=1150)
C Appr. max. number of interaction sites
integer maxres2
parameter (maxres2=2*maxres)
C Appr. max. number of interaction sites
integer maxres2
parameter (maxres2=2*maxres)
diff --git
a/source/wham/src-M/DIMENSIONS.FREE
b/source/wham/src-M/DIMENSIONS.FREE
index
691d9b2
..
2684687
100644
(file)
--- a/
source/wham/src-M/DIMENSIONS.FREE
+++ b/
source/wham/src-M/DIMENSIONS.FREE
@@
-4,8
+4,8
@@
integer MaxSlice
parameter (Max_Parm=1)
parameter (MaxQ=1,MaxQ1=MaxQ+2)
integer MaxSlice
parameter (Max_Parm=1)
parameter (MaxQ=1,MaxQ1=MaxQ+2)
- parameter(MaxR=1,MaxT_h=32)
- parameter(MaxSlice=40)
+ parameter(MaxR=1,MaxT_h=36)
+ parameter(MaxSlice=20)
integer MaxN
parameter (MaxN=100)
integer MaxPrintConf
integer MaxN
parameter (MaxN=100)
integer MaxPrintConf
diff --git
a/source/wham/src-M/DIMENSIONS.ZSCOPT
b/source/wham/src-M/DIMENSIONS.ZSCOPT
index
2f5ee76
..
cfc74a4
100644
(file)
--- a/
source/wham/src-M/DIMENSIONS.ZSCOPT
+++ b/
source/wham/src-M/DIMENSIONS.ZSCOPT
@@
-25,7
+25,7
@@
c Maximum number of grid points in energy map evaluation
parameter (max_x=200,max_y=200,max_minim=1000)
c Maximum number of processors
integer MaxProcs
parameter (max_x=200,max_y=200,max_minim=1000)
c Maximum number of processors
integer MaxProcs
- parameter (MaxProcs = 2048)
+ parameter (MaxProcs = 128)
c Maximum number of optimizable parameters
integer max_paropt
parameter (max_paropt=500)
c Maximum number of optimizable parameters
integer max_paropt
parameter (max_paropt=500)