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