Cezary Czaplewski [Thu, 14 Dec 2017 22:48:12 +0000 (23:48 +0100)]
fluct_plot for multimodel pdb reads the first model
todo
Cezary Czaplewski [Wed, 13 Dec 2017 21:34:36 +0000 (22:34 +0100)]
input description added
Cezary Czaplewski [Wed, 13 Dec 2017 08:36:52 +0000 (09:36 +0100)]
fluct putty correct for multichain
Cezary Czaplewski [Wed, 13 Dec 2017 01:14:07 +0000 (02:14 +0100)]
fluct_plot multichain correction
and error message for missing residues
Cezary Czaplewski [Tue, 12 Dec 2017 00:56:30 +0000 (01:56 +0100)]
missing residues error for pdb file or id
Cezary Czaplewski [Fri, 8 Dec 2017 02:22:43 +0000 (03:22 +0100)]
tutorial update pictures
Cezary Czaplewski [Tue, 5 Dec 2017 20:07:38 +0000 (21:07 +0100)]
login page picture
Cezary Czaplewski [Mon, 4 Dec 2017 03:00:27 +0000 (04:00 +0100)]
login page text
Cezary Czaplewski [Sat, 2 Dec 2017 23:07:33 +0000 (00:07 +0100)]
remd output and tutorial update
Cezary Czaplewski [Sat, 2 Dec 2017 19:12:47 +0000 (20:12 +0100)]
tutorial update
Cezary Czaplewski [Sat, 2 Dec 2017 01:05:10 +0000 (02:05 +0100)]
tutorial added
Cezary Czaplewski [Tue, 28 Nov 2017 18:02:05 +0000 (19:02 +0100)]
navbar and some corrections
Cezary Czaplewski [Sat, 25 Nov 2017 21:19:21 +0000 (22:19 +0100)]
js select model
Cezary Czaplewski [Fri, 24 Nov 2017 22:34:09 +0000 (23:34 +0100)]
js expand/collaps input details
Cezary Czaplewski [Tue, 21 Nov 2017 00:04:57 +0000 (01:04 +0100)]
example re 1e0g correction
Cezary Czaplewski [Mon, 20 Nov 2017 23:07:37 +0000 (00:07 +0100)]
examples correction
Cezary Czaplewski [Mon, 20 Nov 2017 21:43:07 +0000 (22:43 +0100)]
use pdbid to load pdb and set all examples
Cezary Czaplewski [Mon, 20 Nov 2017 18:44:30 +0000 (19:44 +0100)]
use pdbid to load pdb and set example input
test using min only
Cezary Czaplewski [Sun, 19 Nov 2017 19:14:53 +0000 (20:14 +0100)]
links without login only for lazy user
Cezary Czaplewski [Sat, 18 Nov 2017 10:53:10 +0000 (11:53 +0100)]
remd ex plot colormap
Cezary Czaplewski [Sat, 18 Nov 2017 00:42:25 +0000 (01:42 +0100)]
version
Cezary Czaplewski [Fri, 17 Nov 2017 23:29:37 +0000 (00:29 +0100)]
link/refresh single lazy job
Cezary Czaplewski [Sat, 11 Nov 2017 19:05:47 +0000 (20:05 +0100)]
no empty name in single lazysignup job
Cezary Czaplewski [Sat, 11 Nov 2017 11:35:08 +0000 (12:35 +0100)]
single job for all options
Cezary Czaplewski [Sat, 11 Nov 2017 03:26:18 +0000 (04:26 +0100)]
single job without login details page with refresh
Cezary Czaplewski [Fri, 10 Nov 2017 21:06:59 +0000 (22:06 +0100)]
BOX dimensions input in advanced mode
Cezary Czaplewski [Fri, 10 Nov 2017 20:18:21 +0000 (21:18 +0100)]
lazy_user singe job only
Cezary Czaplewski [Wed, 8 Nov 2017 23:52:33 +0000 (00:52 +0100)]
django-lazysignup convert to reg user
Cezary Czaplewski [Wed, 8 Nov 2017 22:58:21 +0000 (23:58 +0100)]
django-lazysignup
Cezary Czaplewski [Mon, 6 Nov 2017 21:35:56 +0000 (22:35 +0100)]
refine re dss script correction
Cezary Czaplewski [Thu, 12 Oct 2017 08:56:36 +0000 (10:56 +0200)]
todo
Cezary Czaplewski [Mon, 9 Oct 2017 20:28:35 +0000 (22:28 +0200)]
gitignore and todo
Cezary Czaplewski [Mon, 9 Oct 2017 07:38:36 +0000 (09:38 +0200)]
wham and cluster BOXX=1000.
Cezary Czaplewski [Sun, 8 Oct 2017 19:39:01 +0000 (21:39 +0200)]
debug shown in base.html
Cezary Czaplewski [Thu, 5 Oct 2017 16:05:35 +0000 (18:05 +0200)]
correction to temperature histogram fit
Cezary Czaplewski [Thu, 5 Oct 2017 13:55:07 +0000 (15:55 +0200)]
correct t_bath in histogram
Cezary Czaplewski [Wed, 4 Oct 2017 14:47:36 +0000 (16:47 +0200)]
fluct bfactor for pdb with alternate conformations CA
Cezary Czaplewski [Sat, 30 Sep 2017 22:56:55 +0000 (00:56 +0200)]
MREMD different default temperatures for new ff
Cezary Czaplewski [Sat, 30 Sep 2017 22:18:55 +0000 (00:18 +0200)]
np.histogram(bins='auto') not working in old numpy
Cezary Czaplewski [Sat, 30 Sep 2017 16:53:09 +0000 (18:53 +0200)]
histogram bins='auto'
Cezary Czaplewski [Fri, 22 Sep 2017 16:30:58 +0000 (18:30 +0200)]
todo
Cezary Czaplewski [Tue, 19 Sep 2017 20:05:18 +0000 (22:05 +0200)]
refine works for multimer > dimer
Cezary Czaplewski [Sun, 17 Sep 2017 23:35:06 +0000 (01:35 +0200)]
tmscore multichain
Cezary Czaplewski [Sun, 17 Sep 2017 21:48:57 +0000 (23:48 +0200)]
multichain refine ssbond
Cezary Czaplewski [Sun, 17 Sep 2017 15:47:02 +0000 (17:47 +0200)]
refine dss.py error
Cezary Czaplewski [Sat, 16 Sep 2017 23:41:36 +0000 (01:41 +0200)]
refine with ssbond
Cezary Czaplewski [Thu, 14 Sep 2017 22:03:21 +0000 (00:03 +0200)]
refine correction
Cezary Czaplewski [Thu, 14 Sep 2017 19:10:50 +0000 (21:10 +0200)]
sorting of index and refresh at the top
Cezary Czaplewski [Wed, 13 Sep 2017 14:21:04 +0000 (16:21 +0200)]
ssbond and file open error exception
Cezary Czaplewski [Tue, 12 Sep 2017 21:27:58 +0000 (23:27 +0200)]
pdb without CHAIN working again and plot fluct+bfactor
Cezary Czaplewski [Tue, 12 Sep 2017 20:40:13 +0000 (22:40 +0200)]
min show dissulfides
Cezary Czaplewski [Tue, 12 Sep 2017 20:31:11 +0000 (22:31 +0200)]
dissulfides in md movie and putty
Cezary Czaplewski [Tue, 12 Sep 2017 19:43:13 +0000 (21:43 +0200)]
problems with json ssbond
Cezary Czaplewski [Tue, 12 Sep 2017 08:31:57 +0000 (10:31 +0200)]
pdb with alternative conformations
Cezary Czaplewski [Sun, 10 Sep 2017 21:45:58 +0000 (23:45 +0200)]
ssbond multichain pdb
reads COMPND CHAIN:
and SSBOND
Cezary Czaplewski [Sun, 10 Sep 2017 00:26:57 +0000 (02:26 +0200)]
fraction of native side-chain concacts plot
Cezary Czaplewski [Sun, 10 Sep 2017 00:15:18 +0000 (02:15 +0200)]
md pdbstart fluctuations
Cezary Czaplewski [Fri, 8 Sep 2017 21:07:56 +0000 (23:07 +0200)]
registration and passwd reset
Cezary Czaplewski [Thu, 7 Sep 2017 15:35:43 +0000 (17:35 +0200)]
ssbond with 1st res <> 1
Cezary Czaplewski [Sun, 27 Aug 2017 22:59:41 +0000 (00:59 +0200)]
remd plot cleaning
Cezary Czaplewski [Sun, 27 Aug 2017 22:18:48 +0000 (00:18 +0200)]
ntwe remd correction
Cezary Czaplewski [Sun, 27 Aug 2017 22:17:01 +0000 (00:17 +0200)]
ntwx for remd (trajcache)
Cezary Czaplewski [Sun, 27 Aug 2017 16:28:45 +0000 (18:28 +0200)]
plot rms vs step*replica added for remd
Cezary Czaplewski [Sun, 27 Aug 2017 11:04:43 +0000 (13:04 +0200)]
new ff correction
Cezary Czaplewski [Sat, 26 Aug 2017 21:57:40 +0000 (23:57 +0200)]
new force field option
Cezary Czaplewski [Sat, 26 Aug 2017 17:41:06 +0000 (19:41 +0200)]
remd plot all ex with multiplexing correction
Cezary Czaplewski [Thu, 24 Aug 2017 16:56:43 +0000 (18:56 +0200)]
remd all atom refinement correction on piasek4
Conflicts:
files/pbs8.csh
Cezary Czaplewski [Thu, 24 Aug 2017 16:49:46 +0000 (18:49 +0200)]
remd - amber all atom min refinement
Conflicts:
files/pbs8.csh
Cezary Czaplewski [Sat, 26 Aug 2017 16:07:06 +0000 (18:07 +0200)]
tmscore piasek4
Cezary Czaplewski [Thu, 24 Aug 2017 15:27:08 +0000 (17:27 +0200)]
tmscore print correction
Cezary Czaplewski [Thu, 24 Aug 2017 15:23:39 +0000 (17:23 +0200)]
tmscore print format correction
Cezary Czaplewski [Thu, 24 Aug 2017 15:19:19 +0000 (17:19 +0200)]
print remd tmscore
Cezary Czaplewski [Thu, 24 Aug 2017 14:48:17 +0000 (16:48 +0200)]
remd prob. correction format
Cezary Czaplewski [Thu, 24 Aug 2017 14:46:32 +0000 (16:46 +0200)]
remd prob. correction
Cezary Czaplewski [Thu, 24 Aug 2017 14:40:42 +0000 (16:40 +0200)]
print remd cluster probability
Cezary Czaplewski [Thu, 24 Aug 2017 12:06:32 +0000 (14:06 +0200)]
rgyr correction
Conflicts:
files/matplotlib_fit_hist.py
Cezary Czaplewski [Thu, 24 Aug 2017 11:54:10 +0000 (13:54 +0200)]
md: radius of gyration plot
Conflicts:
files/matplotlib_fit_hist.py
Cezary Czaplewski [Sat, 26 Aug 2017 13:58:37 +0000 (15:58 +0200)]
etoh cherry merge correction
Cezary Czaplewski [Thu, 24 Aug 2017 20:57:01 +0000 (22:57 +0200)]
filter stat files before plot
Conflicts:
files/matplotlib_fit_hist.py
files/pbs8.csh
files/pbs_md.csh
Cezary Czaplewski [Thu, 24 Aug 2017 23:12:23 +0000 (01:12 +0200)]
remd ex plot from 0 step
Conflicts:
files/pbs8.csh
Cezary Czaplewski [Sat, 26 Aug 2017 10:43:17 +0000 (12:43 +0200)]
remd plot all ex with multiplexing
Cezary Czaplewski [Sat, 26 Aug 2017 11:02:56 +0000 (13:02 +0200)]
printout as on etoh
Cezary Czaplewski [Tue, 22 Aug 2017 07:55:07 +0000 (09:55 +0200)]
processing of wham pdb only for task.type=='remd'
Cezary Czaplewski [Tue, 22 Aug 2017 07:46:44 +0000 (09:46 +0200)]
changes of os.chdir(instance.jobdirname) os.chdir('..')
error should not propagate to the next job
Cezary Czaplewski [Mon, 21 Aug 2017 22:59:45 +0000 (00:59 +0200)]
free energy and ave rmsd for models in remd
Cezary Czaplewski [Mon, 21 Aug 2017 22:19:12 +0000 (00:19 +0200)]
display tau and scal_fric only for correct thermostat
Cezary Czaplewski [Mon, 21 Aug 2017 21:33:48 +0000 (23:33 +0200)]
initial git commit
projects / django_unres.git / log