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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