Cezary Czaplewski [Sat, 14 Jul 2018 18:22:03 +0000 (20:22 +0200)]
READ_HOMOL_FRAG src-M correction
Cezary Czaplewski [Fri, 13 Jul 2018 17:54:45 +0000 (19:54 +0200)]
READ_HOMOL_FRAG wham cluster_wham src-M
Cezary Czaplewski [Wed, 11 Jul 2018 11:46:11 +0000 (13:46 +0200)]
READ_HOMOL_FRAG unres src_MD-M
Cezary Czaplewski [Fri, 6 Jul 2018 13:00:54 +0000 (15:00 +0200)]
saxs fgproc>1 Adam's correction
Cezary Czaplewski [Fri, 22 Jun 2018 23:24:41 +0000 (01:24 +0200)]
wham and cluster_wham Adam's new constr_dist multichain
Cezary Czaplewski [Fri, 22 Jun 2018 22:14:43 +0000 (00:14 +0200)]
cluster_wham Adam's new constr_dist single chain
Cezary Czaplewski [Fri, 22 Jun 2018 20:01:31 +0000 (22:01 +0200)]
wham correction of last commits
Cezary Czaplewski [Fri, 22 Jun 2018 19:50:50 +0000 (21:50 +0200)]
wham no energy_dec
Cezary Czaplewski [Fri, 22 Jun 2018 19:31:45 +0000 (21:31 +0200)]
wham Adam's new constr_dist single chain
Cezary Czaplewski [Fri, 22 Jun 2018 15:56:04 +0000 (17:56 +0200)]
read_cart correction
Cezary Czaplewski [Fri, 22 Jun 2018 15:40:03 +0000 (17:40 +0200)]
Adam's new constr_dist single chain
Cezary Czaplewski [Fri, 22 Jun 2018 12:53:20 +0000 (14:53 +0200)]
rlornmr1
Cezary Czaplewski [Fri, 22 Jun 2018 12:01:10 +0000 (14:01 +0200)]
Adam's new constr_dist
Cezary Czaplewski [Mon, 4 Jun 2018 08:08:47 +0000 (10:08 +0200)]
klapaucjusz gebon.csh
Cezary Czaplewski [Tue, 29 May 2018 17:22:32 +0000 (19:22 +0200)]
klapaucjusz update
Cezary Czaplewski [Fri, 25 May 2018 17:16:26 +0000 (19:16 +0200)]
max_template=50 wham cluster
Cezary Czaplewski [Fri, 25 May 2018 17:15:32 +0000 (19:15 +0200)]
max_template=50
Cezary Czaplewski [Tue, 22 May 2018 20:29:42 +0000 (22:29 +0200)]
sc_move slower total energy that works for FGPROCS>1
Cezary Czaplewski [Mon, 21 May 2018 20:23:33 +0000 (22:23 +0200)]
overlap only master FGPROCS>1
Cezary Czaplewski [Wed, 16 May 2018 16:04:59 +0000 (18:04 +0200)]
wham & cluster src_MD-M new HOMOL energy
Cezary Czaplewski [Wed, 16 May 2018 15:26:41 +0000 (17:26 +0200)]
unres src_MD-M now HOMOL energy
Cezary Czaplewski [Wed, 16 May 2018 08:26:24 +0000 (10:26 +0200)]
ctest 1l2y_micro.inp dt=0.008
Cezary Czaplewski [Wed, 16 May 2018 08:04:55 +0000 (10:04 +0200)]
energy_dec src_MD
Cezary Czaplewski [Tue, 15 May 2018 17:27:52 +0000 (19:27 +0200)]
gfortran error for wham_m
Cezary Czaplewski [Tue, 15 May 2018 13:21:36 +0000 (15:21 +0200)]
ctest update for dfa homology
Cezary Czaplewski [Mon, 7 May 2018 09:57:56 +0000 (11:57 +0200)]
HOMOL klapaucjusz correction
Cezary Czaplewski [Wed, 25 Apr 2018 11:18:56 +0000 (13:18 +0200)]
HOMOL wham/cluster new dihed constrain cos function
Cezary Czaplewski [Tue, 24 Apr 2018 12:42:39 +0000 (14:42 +0200)]
HOMOL new dihed constrain cos function
Cezary Czaplewski [Tue, 24 Apr 2018 11:28:36 +0000 (13:28 +0200)]
readpdb lside1 correction
Cezary Czaplewski [Mon, 23 Apr 2018 07:41:33 +0000 (09:41 +0200)]
new HOMOL energy wham & cluster
use for old ifdef OLDRESTR
Cezary Czaplewski [Fri, 20 Apr 2018 09:48:04 +0000 (11:48 +0200)]
new HOMOL energy
use for old ifdef OLDRESTR
Cezary Czaplewski [Tue, 17 Apr 2018 12:57:54 +0000 (14:57 +0200)]
rescore=0.2 rescore2=1.0 mdpdb append
Cezary Czaplewski [Thu, 5 Apr 2018 13:11:22 +0000 (15:11 +0200)]
Adam's corrections to HOMOL_FRAG program
Cezary Czaplewski [Thu, 5 Apr 2018 13:09:39 +0000 (15:09 +0200)]
program genereating HOMOL_FRAG consensus fragments
Cezary Czaplewski [Thu, 5 Apr 2018 08:37:48 +0000 (10:37 +0200)]
ENDMDL cluster_wham/src
Cezary Czaplewski [Mon, 26 Mar 2018 10:12:50 +0000 (12:12 +0200)]
READ_HOMOL_FRAG cluster_wham
Cezary Czaplewski [Mon, 26 Mar 2018 09:31:15 +0000 (11:31 +0200)]
READ_HOMOL_FRAG wham
Cezary Czaplewski [Mon, 26 Mar 2018 01:08:24 +0000 (03:08 +0200)]
READ_HOMOL_FRAG
Cezary Czaplewski [Thu, 22 Mar 2018 14:28:42 +0000 (15:28 +0100)]
wham cluster ignores missing dat file for wdfab=0
Cezary Czaplewski [Thu, 22 Mar 2018 08:06:02 +0000 (09:06 +0100)]
parallel DFA_D DFA_T DFA_N
DFA_B (beta formation) not parallel
works only with FGPROCS=1
it is not used in the newest DFA
Cezary Czaplewski [Wed, 21 Mar 2018 04:18:29 +0000 (05:18 +0100)]
dfa prints correct error missing files
Cezary Czaplewski [Wed, 21 Mar 2018 00:34:51 +0000 (01:34 +0100)]
PARAM iter1_7p single chain
Cezary Czaplewski [Fri, 2 Feb 2018 20:40:59 +0000 (21:40 +0100)]
wham maxsym=10
Cezary Czaplewski [Wed, 31 Jan 2018 19:49:09 +0000 (20:49 +0100)]
multichain geomout corrected
Cezary Czaplewski [Sat, 27 Jan 2018 22:17:19 +0000 (23:17 +0100)]
cluster wham SACS cutoff
Cezary Czaplewski [Sat, 27 Jan 2018 21:41:47 +0000 (22:41 +0100)]
wham SAXS cutoff
Cezary Czaplewski [Sat, 27 Jan 2018 13:19:26 +0000 (14:19 +0100)]
wsaxs0 and map
map working again
Cezary Czaplewski [Mon, 8 Jan 2018 10:29:01 +0000 (11:29 +0100)]
SAXS cutoff saxs_cutoff.eq.0
Cezary Czaplewski [Wed, 3 Jan 2018 14:25:01 +0000 (15:25 +0100)]
SAXS cutoff correct gradiend and cutoff scaling
Cezary Czaplewski [Tue, 2 Jan 2018 19:18:56 +0000 (20:18 +0100)]
SAXS cutoff correction
Cezary Czaplewski [Tue, 2 Jan 2018 13:55:31 +0000 (14:55 +0100)]
SAXS cutoff correction
Cezary Czaplewski [Tue, 2 Jan 2018 12:32:29 +0000 (13:32 +0100)]
DiL PARAM update
Cezary Czaplewski [Tue, 2 Jan 2018 11:28:18 +0000 (12:28 +0100)]
SAXS cutoff
Cezary Czaplewski [Fri, 22 Dec 2017 12:25:50 +0000 (13:25 +0100)]
xdrf2pdb D amino
Cezary Czaplewski [Thu, 21 Dec 2017 09:46:47 +0000 (10:46 +0100)]
xdrf2pdb-m-mult time t_bath printout
Cezary Czaplewski [Thu, 21 Dec 2017 09:45:26 +0000 (10:45 +0100)]
saxs SCAL_RAD input parameter
Cezary Czaplewski [Tue, 19 Dec 2017 21:55:25 +0000 (22:55 +0100)]
ctest wham & cluster src-M
Cezary Czaplewski [Sun, 17 Dec 2017 21:52:36 +0000 (22:52 +0100)]
saxs and adam's corrections to multichain
Cezary Czaplewski [Wed, 4 Oct 2017 18:01:02 +0000 (20:01 +0200)]
xdrf2pdb-m MREMD no uconst_back
Cezary Czaplewski [Fri, 29 Sep 2017 20:41:02 +0000 (22:41 +0200)]
pgf90 common cleaning
Cezary Czaplewski [Fri, 29 Sep 2017 18:02:06 +0000 (20:02 +0200)]
cmake pgf90
Cezary Czaplewski [Fri, 29 Sep 2017 17:34:14 +0000 (19:34 +0200)]
isnan_pgi
Cezary Czaplewski [Thu, 28 Sep 2017 19:03:01 +0000 (21:03 +0200)]
gfortran error
Cezary Czaplewski [Thu, 28 Sep 2017 17:11:14 +0000 (19:11 +0200)]
gfortran error
Cezary Czaplewski [Wed, 27 Sep 2017 21:05:58 +0000 (23:05 +0200)]
rm uscdiff
Cezary Czaplewski [Tue, 26 Sep 2017 21:22:47 +0000 (23:22 +0200)]
rm uscdiff
Cezary Czaplewski [Tue, 26 Sep 2017 18:24:47 +0000 (20:24 +0200)]
gfortran errors
Cezary Czaplewski [Tue, 26 Sep 2017 17:46:06 +0000 (19:46 +0200)]
gfortran error
DATA statement has more variables than values
Cezary Czaplewski [Tue, 26 Sep 2017 16:16:02 +0000 (18:16 +0200)]
cmake config typo
Cezary Czaplewski [Tue, 26 Sep 2017 16:06:11 +0000 (18:06 +0200)]
gfortran wham and cluster -mcmodel=medium
Cezary Czaplewski [Tue, 26 Sep 2017 14:57:47 +0000 (16:57 +0200)]
imax0 not in gfortran
Cezary Czaplewski [Mon, 25 Sep 2017 21:39:47 +0000 (23:39 +0200)]
dimensions
Cezary Czaplewski [Sat, 26 Aug 2017 18:38:18 +0000 (20:38 +0200)]
files for opt-wtfsa-2 and chainbuild_ext
Cezary Czaplewski [Fri, 25 Aug 2017 07:25:58 +0000 (09:25 +0200)]
remd random start loop until low ene
Cezary Czaplewski [Sat, 12 Aug 2017 19:12:13 +0000 (21:12 +0200)]
multichain cleaning output
Cezary Czaplewski [Sat, 12 Aug 2017 02:42:03 +0000 (04:42 +0200)]
multichain cluster can select number of clusters instead of cutoff
Cezary Czaplewski [Sat, 12 Aug 2017 01:42:47 +0000 (03:42 +0200)]
unres multichain extconf MD chainbuild
Cezary Czaplewski [Tue, 21 Mar 2017 13:03:04 +0000 (14:03 +0100)]
compiler directive UNROLL(0) in eturn3
necessary for correct gradient on Cray XC40 okeanos
Cezary Czaplewski [Fri, 10 Mar 2017 20:11:31 +0000 (21:11 +0100)]
correct gradient on cray okeanos
Cezary Czaplewski [Fri, 10 Mar 2017 19:51:22 +0000 (20:51 +0100)]
Adasko D-aminoacid correction
Cezary Czaplewski [Thu, 9 Mar 2017 13:45:28 +0000 (14:45 +0100)]
ctest src_MD-M ref ene and missing files
Cezary Czaplewski [Thu, 9 Mar 2017 12:26:52 +0000 (13:26 +0100)]
ctest src_MD-M corrections
Cezary Czaplewski [Thu, 9 Mar 2017 10:21:35 +0000 (11:21 +0100)]
ctest checkgrad ref ene and limits
Cezary Czaplewski [Sat, 4 Mar 2017 07:41:44 +0000 (08:41 +0100)]
ctest checkgrad
Cezary Czaplewski [Sat, 4 Mar 2017 06:04:18 +0000 (07:04 +0100)]
ctest
Cezary Czaplewski [Sat, 4 Mar 2017 01:37:54 +0000 (02:37 +0100)]
ctest ene multichain
Cezary Czaplewski [Fri, 3 Mar 2017 15:22:45 +0000 (16:22 +0100)]
ctest too large output from some tests
Cezary Czaplewski [Fri, 3 Mar 2017 13:32:49 +0000 (14:32 +0100)]
ctest multichain
not finished, many failed tests
Cezary Czaplewski [Thu, 2 Mar 2017 01:03:30 +0000 (02:03 +0100)]
ctest wham cluster
Cezary Czaplewski [Tue, 28 Feb 2017 08:03:10 +0000 (09:03 +0100)]
ctest energy homology test
Cezary Czaplewski [Tue, 28 Feb 2017 07:07:24 +0000 (08:07 +0100)]
ctest correction
Cezary Czaplewski [Tue, 28 Feb 2017 06:23:25 +0000 (07:23 +0100)]
ctest correction
Cezary Czaplewski [Tue, 28 Feb 2017 05:32:38 +0000 (06:32 +0100)]
ctest dfa and homology
Cezary Czaplewski [Mon, 27 Feb 2017 14:35:33 +0000 (15:35 +0100)]
ctest corrections
Cezary Czaplewski [Mon, 27 Feb 2017 08:12:35 +0000 (09:12 +0100)]
ctest minim cart test not working for prota.pdb using prota_unres.pdb
Cezary Czaplewski [Mon, 27 Feb 2017 07:24:29 +0000 (08:24 +0100)]
ctest checkgrad added
Cezary Czaplewski [Mon, 27 Feb 2017 00:22:49 +0000 (01:22 +0100)]
checkgrad after minim with return code <> 4
Cezary Czaplewski [Fri, 24 Feb 2017 06:26:04 +0000 (07:26 +0100)]
cluster wham src-M corrections to match unres energy
Cezary Czaplewski [Fri, 24 Feb 2017 06:08:55 +0000 (07:08 +0100)]
wham src-M corrections to match unres energy
Cezary Czaplewski [Thu, 23 Feb 2017 05:23:24 +0000 (06:23 +0100)]
checkgrad_inc added to input for checkgrad cart
projects / unres.git / log