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ctest dfa wham
author
Cezary Czaplewski
<czarek@chem.univ.gda.pl>
Sun, 22 Mar 2020 09:32:55 +0000
(10:32 +0100)
committer
Cezary Czaplewski
<czarek@chem.univ.gda.pl>
Sun, 22 Mar 2020 09:32:55 +0000
(10:32 +0100)
ctest/dfa/dfa_wham.inp
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diff --git
a/ctest/dfa/dfa_wham.inp
b/ctest/dfa/dfa_wham.inp
index
5461a81
..
9d1882d
100644
(file)
--- a/
ctest/dfa/dfa_wham.inp
+++ b/
ctest/dfa/dfa_wham.inp
@@
-1,11
+1,11
@@
-SEED=-3059743 isampl=1 nparmset=1 nq=1 einicheck=1 &
-rescale=2 ensembles=0 cxfile delta=0.02 nslice=1 CONSTR_HOMOL=8
+SEED=-3059743 isampl=1 classify nq=1 einicheck=1 &
+rescale=2 ensembles=0 cxfile delta=0.02 nslice=1 CONSTR_HOMOL=8 einicheck=1
WDFAD=1.5 WDFAT=0.75 WDFAN=1.4 WDFAB=1.0 &
nres=77 one_letter
XRGPSNGQSVLENSVQVKETSPRRVSVDPQTGEFVVFDRTLGDVYHGHVRAWKDLTSDMQNALVRGGYVDRKGNPKX
0
HOMOL_DIST=0.5 HOMOL_ANGLE=1.0 HOMOL_THETA=1.0 HOMOL_SCD=1.0 DIST_CUT=15.0 &
WDFAD=1.5 WDFAT=0.75 WDFAN=1.4 WDFAB=1.0 &
nres=77 one_letter
XRGPSNGQSVLENSVQVKETSPRRVSVDPQTGEFVVFDRTLGDVYHGHVRAWKDLTSDMQNALVRGGYVDRKGNPKX
0
HOMOL_DIST=0.5 HOMOL_ANGLE=1.0 HOMOL_THETA=1.0 HOMOL_SCD=1.0 DIST_CUT=15.0 &
-HOMOL_NSET=1 READ2SIGMA
+READ2SIGMA
model01.pdb
model02.pdb
model03.pdb
model01.pdb
model02.pdb
model03.pdb
@@
-40,3
+40,5
@@
NR=1 TEMP= 390.0 FI= 0.00000 0.00000 0.00000 0.00000 0.00000
KH= 0.0 Q0= 0.0
nfile_cx=1 rec_start=2 rec_end=200 totraj=8
remd_dfa_MD000
KH= 0.0 Q0= 0.0
nfile_cx=1 rec_start=2 rec_end=200 totraj=8
remd_dfa_MD000
+pdbref
+model01.pdb