Cezary Czaplewski [Sun, 5 Apr 2020 07:09:03 +0000 (09:09 +0200)]
ctest correction to last update
Cezary Czaplewski [Sun, 5 Apr 2020 06:29:54 +0000 (08:29 +0200)]
ctest tol & diff awk
Cezary Czaplewski [Sat, 4 Apr 2020 23:08:40 +0000 (01:08 +0200)]
readpdb & fort.2 from unres
Cezary Czaplewski [Wed, 1 Apr 2020 18:42:29 +0000 (20:42 +0200)]
pdbread & boxshift
Cezary Czaplewski [Mon, 30 Mar 2020 22:57:44 +0000 (00:57 +0200)]
src-HCD-5D with no 5D
Cezary Czaplewski [Mon, 30 Mar 2020 12:22:55 +0000 (14:22 +0200)]
wham cluster newcorr -DFIVEDIAG
Cezary Czaplewski [Sat, 28 Mar 2020 23:50:00 +0000 (00:50 +0100)]
Adam's corrections
Cezary Czaplewski [Fri, 27 Mar 2020 17:40:15 +0000 (18:40 +0100)]
Adam's 5D respa
Cezary Czaplewski [Fri, 27 Mar 2020 00:58:41 +0000 (01:58 +0100)]
ctest dock srun correction
Cezary Czaplewski [Fri, 27 Mar 2020 00:53:17 +0000 (01:53 +0100)]
ctest dock srun
Cezary Czaplewski [Thu, 26 Mar 2020 22:07:41 +0000 (23:07 +0100)]
ctest dock 5D
Cezary Czaplewski [Thu, 26 Mar 2020 19:31:40 +0000 (20:31 +0100)]
update HCD-5D
Cezary Czaplewski [Tue, 24 Mar 2020 23:13:29 +0000 (00:13 +0100)]
5D update
Cezary Czaplewski [Tue, 24 Mar 2020 07:01:06 +0000 (08:01 +0100)]
src-HCD-5D update
Cezary Czaplewski [Tue, 24 Mar 2020 01:45:14 +0000 (02:45 +0100)]
make cp src-HCD-5D
Cezary Czaplewski [Tue, 24 Mar 2020 01:23:10 +0000 (02:23 +0100)]
copy src_MD-M-SAXS-homology src-HCD-5D
Cezary Czaplewski [Sun, 22 Mar 2020 20:44:49 +0000 (21:44 +0100)]
ctest dock wham ref max Cv
Cezary Czaplewski [Sun, 22 Mar 2020 20:10:45 +0000 (21:10 +0100)]
ctest rm n_ene
Cezary Czaplewski [Sun, 22 Mar 2020 18:45:43 +0000 (19:45 +0100)]
cmake ftn okeanos cray XC40 correction
Cezary Czaplewski [Sun, 22 Mar 2020 18:41:48 +0000 (19:41 +0100)]
cmake ftn okeanos cray XC40
Cezary Czaplewski [Sun, 22 Mar 2020 14:31:22 +0000 (15:31 +0100)]
ctest newcorr dfa dell15
Cezary Czaplewski [Sun, 22 Mar 2020 14:17:37 +0000 (15:17 +0100)]
ctest dfa newcorr dell15
Cezary Czaplewski [Sun, 22 Mar 2020 14:05:09 +0000 (15:05 +0100)]
ctest dfa newcorr
Cezary Czaplewski [Sun, 22 Mar 2020 13:33:50 +0000 (14:33 +0100)]
ctest dfa wham check
Cezary Czaplewski [Sun, 22 Mar 2020 11:52:51 +0000 (12:52 +0100)]
ctest dfa
Cezary Czaplewski [Sun, 22 Mar 2020 11:21:36 +0000 (12:21 +0100)]
ctest newcorr & dfa
Cezary Czaplewski [Sun, 22 Mar 2020 09:32:55 +0000 (10:32 +0100)]
ctest dfa wham
Cezary Czaplewski [Sun, 22 Mar 2020 09:12:45 +0000 (10:12 +0100)]
ctest dfa files cx
Cezary Czaplewski [Sun, 22 Mar 2020 00:18:01 +0000 (01:18 +0100)]
ctest dfa
Cezary Czaplewski [Sat, 21 Mar 2020 14:44:02 +0000 (15:44 +0100)]
ctest and default UNRES_MD_FF
Cezary Czaplewski [Sat, 21 Mar 2020 01:42:48 +0000 (02:42 +0100)]
ctest NEWCORR ref values
Cezary Czaplewski [Fri, 20 Mar 2020 21:02:01 +0000 (22:02 +0100)]
ctest NEWCORR
Cezary Czaplewski [Fri, 20 Mar 2020 18:25:20 +0000 (19:25 +0100)]
ctest dock cluster pdbref
Cezary Czaplewski [Fri, 20 Mar 2020 16:12:51 +0000 (17:12 +0100)]
ctest cluster uniq output (avoid in dash "Over 10000 iterations in SIVADE")
Cezary Czaplewski [Fri, 20 Mar 2020 16:05:05 +0000 (17:05 +0100)]
ctest dock wham ref value
Cezary Czaplewski [Fri, 20 Mar 2020 13:50:11 +0000 (14:50 +0100)]
ctest csa - commented
Cezary Czaplewski [Fri, 20 Mar 2020 13:49:00 +0000 (14:49 +0100)]
ctest dock wham and old source rm
Cezary Czaplewski [Fri, 20 Mar 2020 13:33:34 +0000 (14:33 +0100)]
ctest wham newcorr
Cezary Czaplewski [Fri, 20 Mar 2020 11:24:43 +0000 (12:24 +0100)]
ctest dock NEWCORR
Cezary Czaplewski [Fri, 20 Mar 2020 10:43:20 +0000 (11:43 +0100)]
cluster debug off
Cezary Czaplewski [Fri, 20 Mar 2020 02:01:04 +0000 (03:01 +0100)]
dock wham diff
Cezary Czaplewski [Thu, 19 Mar 2020 23:32:19 +0000 (00:32 +0100)]
ctest UNRES_M_CHECKGRAD1_homology ene ref
Cezary Czaplewski [Thu, 19 Mar 2020 22:29:18 +0000 (23:29 +0100)]
ctest checkgrad delta=1.0e-4 update
Cezary Czaplewski [Thu, 19 Mar 2020 22:01:07 +0000 (23:01 +0100)]
ctest checkgrad delta=1.0e-4
Cezary Czaplewski [Thu, 19 Mar 2020 21:59:26 +0000 (22:59 +0100)]
cmake NEWCORR
Cezary Czaplewski [Thu, 19 Mar 2020 17:55:07 +0000 (18:55 +0100)]
ctest ref ene
Cezary Czaplewski [Thu, 19 Mar 2020 16:08:42 +0000 (17:08 +0100)]
correct theta_abinitio_old_ext.parm
Cezary Czaplewski [Thu, 19 Mar 2020 15:13:30 +0000 (16:13 +0100)]
ctest UNRES_M_ss_static_min
Cezary Czaplewski [Thu, 19 Mar 2020 14:25:40 +0000 (15:25 +0100)]
rm JESTEM printout
Cezary Czaplewski [Thu, 19 Mar 2020 14:22:14 +0000 (15:22 +0100)]
ctest UNRES_M_MD_microcanonical ene tol 6.0
Cezary Czaplewski [Thu, 19 Mar 2020 13:05:16 +0000 (14:05 +0100)]
ctest UNRES_M_REGULAR
Cezary Czaplewski [Thu, 19 Mar 2020 11:54:55 +0000 (12:54 +0100)]
ctest UNRES_M_MD_microcanonical
Cezary Czaplewski [Thu, 19 Mar 2020 11:31:31 +0000 (12:31 +0100)]
ctest plot UNRES_M_MD_microcanonical
Cezary Czaplewski [Thu, 19 Mar 2020 08:29:35 +0000 (09:29 +0100)]
ctest ref ene min
Cezary Czaplewski [Wed, 18 Mar 2020 22:35:08 +0000 (23:35 +0100)]
ctest update ene ref
Cezary Czaplewski [Wed, 18 Mar 2020 20:58:11 +0000 (21:58 +0100)]
energy_dec print_compon
Cezary Czaplewski [Tue, 17 Mar 2020 23:56:00 +0000 (00:56 +0100)]
ctest dock cluster
Cezary Czaplewski [Tue, 17 Mar 2020 22:58:52 +0000 (23:58 +0100)]
sco format read2sigma wham cluster_wham
Cezary Czaplewski [Tue, 17 Mar 2020 07:42:10 +0000 (08:42 +0100)]
ctest dock read_minim_par
Cezary Czaplewski [Tue, 17 Mar 2020 00:08:06 +0000 (01:08 +0100)]
ctest dock chmod 2
Cezary Czaplewski [Tue, 17 Mar 2020 00:07:05 +0000 (01:07 +0100)]
ctest dock chmod
Cezary Czaplewski [Tue, 17 Mar 2020 00:04:16 +0000 (01:04 +0100)]
ctest python2
Cezary Czaplewski [Mon, 16 Mar 2020 01:07:03 +0000 (02:07 +0100)]
gfortran geomout.F:(.text+0x48df): relocation truncated to fit 2
Cezary Czaplewski [Sun, 15 Mar 2020 23:27:45 +0000 (00:27 +0100)]
gfortran geomout.F:(.text+0x48df): relocation truncated to fit
Cezary Czaplewski [Sun, 15 Mar 2020 22:27:46 +0000 (23:27 +0100)]
isnan logical isnan(potEcomp(0)).gt.0
Cezary Czaplewski [Sun, 15 Mar 2020 18:33:54 +0000 (19:33 +0100)]
ctest csa grep -v GenSide
Cezary Czaplewski [Sun, 15 Mar 2020 13:41:20 +0000 (14:41 +0100)]
ctest csa
Cezary Czaplewski [Sun, 15 Mar 2020 10:04:46 +0000 (11:04 +0100)]
ctest unres
Cezary Czaplewski [Sun, 15 Mar 2020 08:10:31 +0000 (09:10 +0100)]
ctest wham
Cezary Czaplewski [Sun, 15 Mar 2020 00:34:35 +0000 (01:34 +0100)]
ctest wham
Cezary Czaplewski [Sat, 14 Mar 2020 23:25:53 +0000 (00:25 +0100)]
cleaning ln xdrf
Cezary Czaplewski [Sat, 14 Mar 2020 23:09:17 +0000 (00:09 +0100)]
ctest cluster wham dfa
Cezary Czaplewski [Sat, 14 Mar 2020 21:05:20 +0000 (22:05 +0100)]
ctest cluster wham
Cezary Czaplewski [Sat, 14 Mar 2020 18:52:37 +0000 (19:52 +0100)]
ctest xdrf2pdb
Cezary Czaplewski [Sat, 14 Mar 2020 18:07:59 +0000 (19:07 +0100)]
cluster unres
Cezary Czaplewski [Sat, 14 Mar 2020 17:52:43 +0000 (18:52 +0100)]
cleaning and csa update
Cezary Czaplewski [Sat, 14 Mar 2020 14:15:26 +0000 (15:15 +0100)]
rm exe
Pawel Krupa [Thu, 10 Mar 2016 22:32:05 +0000 (23:32 +0100)]
Calculation of folded fractions (at given RMSD cutoff) in WHAM analysis (7th column in the thermal files).
Pawel Krupa [Mon, 26 Oct 2015 15:38:09 +0000 (16:38 +0100)]
Optimization of the solution for the disulfide problem.
Adam Sieradzan [Wed, 21 Oct 2015 16:49:04 +0000 (18:49 +0200)]
trial for X-Cys-Cys-X sequences
Adam Sieradzan [Wed, 21 Oct 2015 10:42:07 +0000 (12:42 +0200)]
wham debug off and bug fix for dtriss =0
Adam Sieradzan [Wed, 21 Oct 2015 10:30:33 +0000 (12:30 +0200)]
wham debug on
Adam Sieradzan [Tue, 22 Sep 2015 09:24:15 +0000 (11:24 +0200)]
debug in respa
Adam Sieradzan [Thu, 3 Sep 2015 07:41:22 +0000 (09:41 +0200)]
bug fix in WHAM for disulfides
Adam Sieradzan [Mon, 3 Aug 2015 19:41:28 +0000 (21:41 +0200)]
adding of sccor am1 parameter file
Adam Sieradzan [Mon, 3 Aug 2015 19:39:58 +0000 (21:39 +0200)]
1) debug of Lorentzian like constrains in cluster 2) introduction of constrains on theta angle
Adam Sieradzan [Sun, 2 Aug 2015 19:11:46 +0000 (21:11 +0200)]
first introduction of valence constrains - not working yet
Adam Sieradzan [Fri, 31 Jul 2015 10:24:38 +0000 (12:24 +0200)]
introduction of different ftors for each site
Adam Sieradzan [Tue, 28 Jul 2015 10:21:39 +0000 (12:21 +0200)]
Intoduction Lorentizan like restrains to cluster
Adam Sieradzan [Tue, 21 Jul 2015 05:57:41 +0000 (07:57 +0200)]
WHAM for Lorentzian like constrains fixed - DEBUG OFF
Adam Sieradzan [Mon, 20 Jul 2015 08:39:38 +0000 (10:39 +0200)]
debuging WHAM for constrains DEBUG ON
Adam Sieradzan [Fri, 10 Jul 2015 11:46:08 +0000 (13:46 +0200)]
introduction of quartic an Lonrentz constrains to WHAM
Adam Sieradzan [Mon, 6 Jul 2015 09:17:47 +0000 (11:17 +0200)]
intoduction of quartic restrains in multichain, bugfix in single chain
Adam Sieradzan [Fri, 3 Jul 2015 11:16:13 +0000 (13:16 +0200)]
WeFold Lorentzian like potentials introduction
Dawid Jagiela [Wed, 24 Jun 2015 10:00:29 +0000 (12:00 +0200)]
Merge branch 'devel' of mmka.chem.univ.gda.pl:unres into devel
Dawid Jagiela [Wed, 24 Jun 2015 09:59:40 +0000 (11:59 +0200)]
removed uninitialized ghalf from equation
Adam Sieradzan [Wed, 27 May 2015 04:27:06 +0000 (06:27 +0200)]
working cluster for dyn_ss and triss
Adam Sieradzan [Tue, 26 May 2015 13:01:14 +0000 (15:01 +0200)]
Debug cluster part 2
Adam Sieradzan [Tue, 26 May 2015 12:40:36 +0000 (14:40 +0200)]
Cluster debug ON
Adam Sieradzan [Tue, 26 May 2015 12:27:22 +0000 (14:27 +0200)]
havebond turnoff
projects / unres.git / log