Cezary Czaplewski [Wed, 9 Sep 2020 20:58:09 +0000 (22:58 +0200)]
cmake src_CSA default -std=legacy
Cezary Czaplewski [Wed, 9 Sep 2020 20:29:05 +0000 (22:29 +0200)]
cmake default -mcmodel=medium
Cezary Czaplewski [Wed, 9 Sep 2020 19:59:33 +0000 (21:59 +0200)]
cmake TIMESTAMP not working with older cmake
Cezary Czaplewski [Wed, 9 Sep 2020 19:28:36 +0000 (21:28 +0200)]
cmake TIMESTAMP instead of COMMAND "date"
Cezary Czaplewski [Sun, 6 Sep 2020 14:06:17 +0000 (16:06 +0200)]
ctest unres-dock wham correction
Cezary Czaplewski [Sun, 6 Sep 2020 10:01:52 +0000 (12:01 +0200)]
external random_init necessary for gfortran 9.3
Cezary Czaplewski [Sun, 6 Sep 2020 09:08:37 +0000 (11:08 +0200)]
ctest UNRES-Dock wham update
Cezary Czaplewski [Sat, 5 Sep 2020 17:37:16 +0000 (19:37 +0200)]
ctest UNRES-Dock update
Cezary Czaplewski [Sat, 5 Sep 2020 09:04:59 +0000 (11:04 +0200)]
Merge branch 'homology' of mmka.chem.univ.gda.pl:unres into homology
Cezary Czaplewski [Sat, 5 Sep 2020 09:03:58 +0000 (11:03 +0200)]
cluster average over multiple temperatures
Cezary Czaplewski [Fri, 4 Sep 2020 23:20:23 +0000 (01:20 +0200)]
cmake gfortran correction
Cezary Czaplewski [Fri, 15 May 2020 13:07:58 +0000 (15:07 +0200)]
src-M MREMD LANG correction
Cezary Czaplewski [Fri, 15 May 2020 10:35:05 +0000 (12:35 +0200)]
cmake -mcmodel=medium -shared-intel
Cezary Czaplewski [Fri, 15 May 2020 09:48:52 +0000 (11:48 +0200)]
src-M max_template=50
Cezary Czaplewski [Fri, 20 Mar 2020 07:59:13 +0000 (08:59 +0100)]
ctest dock wham ref values
Cezary Czaplewski [Sun, 15 Mar 2020 15:16:51 +0000 (16:16 +0100)]
ctest grep -v NaN
Cezary Czaplewski [Sun, 15 Mar 2020 15:00:37 +0000 (16:00 +0100)]
ctest grep -v "NaN NaN NaN"
Cezary Czaplewski [Tue, 10 Mar 2020 22:33:15 +0000 (23:33 +0100)]
UNRES-Dock generator real rand
Cezary Czaplewski [Mon, 9 Mar 2020 00:34:19 +0000 (01:34 +0100)]
UNRES-Dock ctest
Cezary Czaplewski [Mon, 2 Mar 2020 19:01:58 +0000 (20:01 +0100)]
UNRES-Dock example update
Cezary Czaplewski [Sun, 1 Mar 2020 07:50:56 +0000 (08:50 +0100)]
UNRES-Dock example output
Cezary Czaplewski [Sat, 29 Feb 2020 21:14:48 +0000 (22:14 +0100)]
default cmake FF E0LL2Y
Cezary Czaplewski [Sat, 29 Feb 2020 19:58:15 +0000 (20:58 +0100)]
cleaning of some files
Cezary Czaplewski [Sat, 29 Feb 2020 19:44:13 +0000 (20:44 +0100)]
UNRES-Dock example
Cezary Czaplewski [Wed, 26 Feb 2020 23:05:20 +0000 (00:05 +0100)]
unres-dock generator cmake
Cezary Czaplewski [Fri, 18 Oct 2019 12:15:33 +0000 (14:15 +0200)]
dist1cut wham & cluster
Cezary Czaplewski [Mon, 13 May 2019 07:52:12 +0000 (09:52 +0200)]
dist1cut
Cezary Czaplewski [Thu, 4 Apr 2019 06:47:05 +0000 (08:47 +0200)]
rm all old executables
Cezary Czaplewski [Wed, 3 Apr 2019 12:39:17 +0000 (14:39 +0200)]
ctest gfortran UNRES_M_multi_min
Cezary Czaplewski [Wed, 3 Apr 2019 12:18:44 +0000 (14:18 +0200)]
ctest UNRES_M_ss_static_min
Cezary Czaplewski [Wed, 3 Apr 2019 12:15:55 +0000 (14:15 +0200)]
initialize eliptran=0
Cezary Czaplewski [Wed, 3 Apr 2019 07:45:16 +0000 (09:45 +0200)]
edis ctest multichain
Cezary Czaplewski [Wed, 3 Apr 2019 07:04:02 +0000 (09:04 +0200)]
gfortran ctest
Cezary Czaplewski [Tue, 2 Apr 2019 12:52:20 +0000 (14:52 +0200)]
dissulfides energy and gfortran ctests
Cezary Czaplewski [Tue, 2 Apr 2019 11:23:18 +0000 (13:23 +0200)]
wham gfortran single chain corrections
Cezary Czaplewski [Tue, 2 Apr 2019 11:06:50 +0000 (13:06 +0200)]
wham thermal gfortran end of line $
Cezary Czaplewski [Thu, 28 Mar 2019 13:52:18 +0000 (14:52 +0100)]
doc update
Cezary Czaplewski [Tue, 19 Mar 2019 13:26:52 +0000 (14:26 +0100)]
xdrf2pdb-m-mult bug corrected
Cezary Czaplewski [Mon, 29 Oct 2018 07:58:09 +0000 (08:58 +0100)]
start from unres_pdb Adam's correction
Cezary Czaplewski [Wed, 8 Aug 2018 10:57:57 +0000 (12:57 +0200)]
NMRpeak_partition after hpb_partition
Cezary Czaplewski [Tue, 7 Aug 2018 15:00:12 +0000 (17:00 +0200)]
NMR log-exp from Adam
Cezary Czaplewski [Wed, 25 Jul 2018 09:13:36 +0000 (11:13 +0200)]
box shift in wham from Adam
Cezary Czaplewski [Wed, 25 Jul 2018 08:14:26 +0000 (10:14 +0200)]
out-of-bounds stdfsc from Adam
Cezary Czaplewski [Fri, 20 Jul 2018 12:12:01 +0000 (14:12 +0200)]
no stop Bad cartesian readpdb cluster
Cezary Czaplewski [Fri, 20 Jul 2018 12:02:26 +0000 (14:02 +0200)]
no stop after Bad Cartesians in wham
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
projects / unres.git / log