From da590a401608c2195b56bcc30d13f2b5029c7ddb Mon Sep 17 00:00:00 2001 From: Cezary Czaplewski Date: Sun, 22 Mar 2020 10:32:55 +0100 Subject: [PATCH] ctest dfa wham --- ctest/dfa/dfa_wham.inp | 8 +++++--- 1 file changed, 5 insertions(+), 3 deletions(-) diff --git a/ctest/dfa/dfa_wham.inp b/ctest/dfa/dfa_wham.inp index 5461a81..9d1882d 100644 --- 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 & -HOMOL_NSET=1 READ2SIGMA +READ2SIGMA 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 +pdbref +model01.pdb -- 1.7.9.5