Mercurial > repos > agpetit > calculate_diameter

diff test-data/PIP2.1_test_traj_1.tabular @ 2:c574ada16e76 draft

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"planemo upload for repository https://github.com/mesocentre-clermont-auvergne/aubi_piaf commit 48a10de1b21f94ab8019d9d0e4a43e0bd9d0c31e-dirty"
author agpetit
date Wed, 25 May 2022 09:42:17 +0000
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--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/PIP2.1_test_traj_1.tabular	Wed May 25 09:42:17 2022 +0000
@@ -0,0 +1,6 @@
+Time (ps)	AQP1,P1,HLAT-RSFG (Angstroms)	AQP1,P2,HLAT-RSFG (Angstroms)	AQP1,P3,HLAT-RSFG (Angstroms)	AQP1,P4,HLAT-RSFG (Angstroms)	AQP2,P1,HLAT-RSFG (Angstroms)	AQP2,P2,HLAT-RSFG (Angstroms)	AQP2,P3,HLAT-RSFG (Angstroms)	AQP2,P4,HLAT-RSFG (Angstroms)
+Mean	13.63	12.925	13.377	13.798	13.419	13.147	13.068	13.402
+Std	0.028	0.176	0.586	0.14	0.258	0.331	0.119	0.113
+0.0	13.592798233032227	13.11292552947998	12.862468719482422	13.96076488494873	13.549939155578613	13.350756645202637	12.975724220275879	13.52564811706543
+10.0	13.659698486328125	12.690077781677246	13.071565628051758	13.814165115356445	13.057756423950195	13.409703254699707	12.99246883392334	13.426648139953613
+20.0	13.638374328613281	12.970786094665527	14.196215629577637	13.619296073913574	13.64818000793457	12.67961597442627	13.23588752746582	13.252913475036621