Cezary Czaplewski [Fri, 26 Jan 2018 21:47:13 +0000 (22:47 +0100)]
NGL remd fog
Cezary Czaplewski [Fri, 26 Jan 2018 19:36:48 +0000 (20:36 +0100)]
NGL viewer remd no login
changelog update
Cezary Czaplewski [Fri, 26 Jan 2018 19:29:29 +0000 (20:29 +0100)]
NGL viewer remd
Cezary Czaplewski [Fri, 26 Jan 2018 09:55:02 +0000 (10:55 +0100)]
details display preminim maxfun input
Cezary Czaplewski [Fri, 26 Jan 2018 09:39:51 +0000 (10:39 +0100)]
saxs input data normalization correction for plot
Cezary Czaplewski [Thu, 25 Jan 2018 23:57:58 +0000 (00:57 +0100)]
NGL viewer min md no login
Cezary Czaplewski [Thu, 25 Jan 2018 23:39:52 +0000 (00:39 +0100)]
NGL Viewer for min and md
Cezary Czaplewski [Thu, 25 Jan 2018 20:50:47 +0000 (21:50 +0100)]
saxs input data normalization and plot for input pdb
Cezary Czaplewski [Thu, 25 Jan 2018 19:06:27 +0000 (20:06 +0100)]
remd preminim maxfun input
Cezary Czaplewski [Wed, 24 Jan 2018 09:26:46 +0000 (10:26 +0100)]
aminoacid list update and chain without CA correction
Cezary Czaplewski [Tue, 23 Jan 2018 22:49:27 +0000 (23:49 +0100)]
monospace font for sequence and seconday structure restraints
Cezary Czaplewski [Tue, 23 Jan 2018 22:23:53 +0000 (23:23 +0100)]
T0882 example in advanced MREMD, checking of residue names in pdb
Cezary Czaplewski [Tue, 23 Jan 2018 10:20:39 +0000 (11:20 +0100)]
changelog and input description update
Cezary Czaplewski [Tue, 23 Jan 2018 00:09:31 +0000 (01:09 +0100)]
input description correction
Cezary Czaplewski [Tue, 23 Jan 2018 00:08:36 +0000 (01:08 +0100)]
input description update
Cezary Czaplewski [Mon, 22 Jan 2018 23:53:13 +0000 (00:53 +0100)]
tutorial update
Cezary Czaplewski [Mon, 22 Jan 2018 23:45:47 +0000 (00:45 +0100)]
file.seq additional empty line to read exactly 80 aa
Cezary Czaplewski [Mon, 22 Jan 2018 22:31:18 +0000 (23:31 +0100)]
pdbid:chain added
Cezary Czaplewski [Mon, 22 Jan 2018 17:04:06 +0000 (18:04 +0100)]
FF2 name for E0LL2Y correction
Cezary Czaplewski [Mon, 22 Jan 2018 15:46:15 +0000 (16:46 +0100)]
FF2 name for E0LL2Y
Conflicts:
django_simple/todo/jobfiles.py
Cezary Czaplewski [Mon, 22 Jan 2018 09:58:42 +0000 (10:58 +0100)]
error md_seq_2d instead of md_2d
Cezary Czaplewski [Sun, 21 Jan 2018 19:20:07 +0000 (20:20 +0100)]
description of input and changelog updated
Cezary Czaplewski [Fri, 19 Jan 2018 10:20:34 +0000 (11:20 +0100)]
secondary structure restraints details1
Cezary Czaplewski [Fri, 19 Jan 2018 08:36:37 +0000 (09:36 +0100)]
secondary structure restraints correction
Cezary Czaplewski [Thu, 18 Jan 2018 10:18:47 +0000 (11:18 +0100)]
secondary structure restraints for md and remd
Cezary Czaplewski [Tue, 9 Jan 2018 22:27:32 +0000 (23:27 +0100)]
reading SSBOND corrected
Cezary Czaplewski [Mon, 8 Jan 2018 20:10:47 +0000 (21:10 +0100)]
details input show/hide correction
Cezary Czaplewski [Mon, 8 Jan 2018 20:03:04 +0000 (21:03 +0100)]
changelog page added
Cezary Czaplewski [Mon, 8 Jan 2018 19:35:32 +0000 (20:35 +0100)]
autorefresh index and details (login user)
Cezary Czaplewski [Mon, 8 Jan 2018 14:44:00 +0000 (15:44 +0100)]
autorefresh in js details1.html every 30sec
Cezary Czaplewski [Tue, 2 Jan 2018 13:01:35 +0000 (14:01 +0100)]
SAXS distance units input description
Cezary Czaplewski [Tue, 2 Jan 2018 12:49:34 +0000 (13:49 +0100)]
D aminoacid sequence codes from pdb
Cezary Czaplewski [Fri, 22 Dec 2017 14:44:53 +0000 (15:44 +0100)]
display boostrap grid correction
Cezary Czaplewski [Fri, 22 Dec 2017 13:50:44 +0000 (14:50 +0100)]
text correction
Cezary Czaplewski [Fri, 22 Dec 2017 13:40:47 +0000 (14:40 +0100)]
switch for respa, D aminoacids, saxs tutorial, license
Cezary Czaplewski [Fri, 22 Dec 2017 00:21:02 +0000 (01:21 +0100)]
saxs restraints
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